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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/C0002-282cf9ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0002-282cf9ca/inputs/seq.fa: 1 curr_seq: _GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGGCCUUCGGGCUAGACGGUGGGAGAGGCUUCGGCUGGUCCACCCGUGACGCUC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -223.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267142 (E_RNA) where: Base-Base interactions energy: -1.091 where: short stacking energy: -1.091 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -352.439356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.439356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.439356 (E_RNA) where: Base-Base interactions energy: -172.262 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.063 local terms energy: -180.114035 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -364.930796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.930796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.930796 (E_RNA) where: Base-Base interactions energy: -165.468 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.103 local terms energy: -199.360350 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -49.371 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -316.717475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.717475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.717475 (E_RNA) where: Base-Base interactions energy: -166.244 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.217 local terms energy: -150.257241 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -254.233054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.233054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.233054 (E_RNA) where: Base-Base interactions energy: -102.846 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.217 local terms energy: -151.169848 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -282.305707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.305707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.305707 (E_RNA) where: Base-Base interactions energy: -127.836 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.199 local terms energy: -154.269984 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -251.954904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.954904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.954904 (E_RNA) where: Base-Base interactions energy: -108.727 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.714 local terms energy: -142.514164 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -29.136 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -248.429634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.429634 (E_RNA) where: Base-Base interactions energy: -106.570 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.047 local terms energy: -141.813138 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -225.011083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.011083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.011083 (E_RNA) where: Base-Base interactions energy: -36.267 where: short stacking energy: -36.267 Base-Backbone interact. energy: -0.000 local terms energy: -188.744437 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -19.932 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -222.800820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.800820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.800820 (E_RNA) where: Base-Base interactions energy: -2.594 where: short stacking energy: -2.594 Base-Backbone interact. energy: -0.000 local terms energy: -220.206536 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -24.770 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -223.048243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.048243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.048243 (E_RNA) where: Base-Base interactions energy: -2.595 where: short stacking energy: -2.595 Base-Backbone interact. energy: -0.000 local terms energy: -220.453552 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -375.240267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.240267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.240267 (E_RNA) where: Base-Base interactions energy: -198.766 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.116 local terms energy: -176.358081 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -345.387009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.387009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.387009 (E_RNA) where: Base-Base interactions energy: -176.399 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.708 local terms energy: -168.279700 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -29.809 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -481.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.875463 (E_RNA) where: Base-Base interactions energy: -313.682 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.253 local terms energy: -167.940633 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -22.615 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -328.676301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.676301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.676301 (E_RNA) where: Base-Base interactions energy: -176.603 where: short stacking energy: -126.149 Base-Backbone interact. energy: 0.589 local terms energy: -152.662931 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -25.479 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -360.745887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.745887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.745887 (E_RNA) where: Base-Base interactions energy: -227.462 where: short stacking energy: -122.791 Base-Backbone interact. energy: -1.590 local terms energy: -131.693893 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -317.553624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.553624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.553624 (E_RNA) where: Base-Base interactions energy: -182.032 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.374 local terms energy: -135.147289 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -266.286587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.286587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.286587 (E_RNA) where: Base-Base interactions energy: -142.959 where: short stacking energy: -89.351 Base-Backbone interact. energy: 0.818 local terms energy: -124.145372 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -251.408794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.408794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.408794 (E_RNA) where: Base-Base interactions energy: -127.554 where: short stacking energy: -92.914 Base-Backbone interact. energy: -0.559 local terms energy: -123.295746 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -240.085075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.085075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.085075 (E_RNA) where: Base-Base interactions energy: -130.704 where: short stacking energy: -84.672 Base-Backbone interact. energy: 0.990 local terms energy: -110.371068 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -9.801 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: -261.469463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.469463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.469463 (E_RNA) where: Base-Base interactions energy: -145.505 where: short stacking energy: -85.862 Base-Backbone interact. energy: -0.571 local terms energy: -115.393817 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -363.015363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.015363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.015363 (E_RNA) where: Base-Base interactions energy: -191.471 where: short stacking energy: -151.996 Base-Backbone interact. energy: 0.308 local terms energy: -171.852025 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -32.900 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -379.211110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.211110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.211110 (E_RNA) where: Base-Base interactions energy: -196.930 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.505 local terms energy: -181.775941 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -499.571016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.571016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.571016 (E_RNA) where: Base-Base interactions energy: -329.810 where: short stacking energy: -148.178 Base-Backbone interact. energy: -1.427 local terms energy: -168.334522 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -18.673 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -331.411038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.411038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.411038 (E_RNA) where: Base-Base interactions energy: -172.259 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.349 local terms energy: -158.802911 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -24.067 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -382.394241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.394241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.394241 (E_RNA) where: Base-Base interactions energy: -240.523 where: short stacking energy: -116.590 Base-Backbone interact. energy: -0.917 local terms energy: -140.953861 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -366.442457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.442457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.442457 (E_RNA) where: Base-Base interactions energy: -213.021 where: short stacking energy: -108.833 Base-Backbone interact. energy: -0.458 local terms energy: -152.963282 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -291.525673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.525673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.525673 (E_RNA) where: Base-Base interactions energy: -172.053 where: short stacking energy: -105.965 Base-Backbone interact. energy: -0.371 local terms energy: -119.102292 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -20.980 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -216.118004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.118004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.118004 (E_RNA) where: Base-Base interactions energy: -93.307 where: short stacking energy: -77.323 Base-Backbone interact. energy: 1.906 local terms energy: -124.716400 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -249.535714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.535714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.535714 (E_RNA) where: Base-Base interactions energy: -120.573 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.152 local terms energy: -128.810389 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -220.157832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.157832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.157832 (E_RNA) where: Base-Base interactions energy: -100.936 where: short stacking energy: -64.778 Base-Backbone interact. energy: 0.484 local terms energy: -119.705490 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -414.844057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.844057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.844057 (E_RNA) where: Base-Base interactions energy: -224.649 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.431 local terms energy: -189.763822 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -508.671633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.671633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.671633 (E_RNA) where: Base-Base interactions energy: -335.155 where: short stacking energy: -160.086 Base-Backbone interact. energy: -1.874 local terms energy: -171.642048 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -38.012 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -390.171998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.171998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.171998 (E_RNA) where: Base-Base interactions energy: -223.755 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.388 local terms energy: -166.028974 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -22.768 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -387.460640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.460640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.460640 (E_RNA) where: Base-Base interactions energy: -245.596 where: short stacking energy: -125.040 Base-Backbone interact. energy: -2.495 local terms energy: -139.369425 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -289.281907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.281907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.281907 (E_RNA) where: Base-Base interactions energy: -157.749 where: short stacking energy: -107.959 Base-Backbone interact. energy: 0.005 local terms energy: -131.538245 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -24.603 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: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -426.600789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.600789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.600789 (E_RNA) where: Base-Base interactions energy: -269.983 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.376 local terms energy: -156.241918 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -272.154321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.154321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.154321 (E_RNA) where: Base-Base interactions energy: -146.857 where: short stacking energy: -82.518 Base-Backbone interact. energy: 0.340 local terms energy: -125.637535 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -290.405117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.405117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.405117 (E_RNA) where: Base-Base interactions energy: -150.605 where: short stacking energy: -98.258 Base-Backbone interact. energy: -0.880 local terms energy: -138.920080 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -23.730 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -209.996940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.996940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.996940 (E_RNA) where: Base-Base interactions energy: -94.464 where: short stacking energy: -57.746 Base-Backbone interact. energy: 1.932 local terms energy: -117.465455 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: 5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -266.967857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.967857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.967857 (E_RNA) where: Base-Base interactions energy: -142.275 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.641 local terms energy: -124.052188 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -545.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.279247 (E_RNA) where: Base-Base interactions energy: -351.976 where: short stacking energy: -179.034 Base-Backbone interact. energy: -0.608 local terms energy: -192.695518 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.329 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -390.225919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.225919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.225919 (E_RNA) where: Base-Base interactions energy: -214.191 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.205 local terms energy: -175.829785 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -505.800025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.800025 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.477 local terms energy: -156.073308 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -20.186 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -415.932003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.932003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.932003 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -135.367 Base-Backbone interact. energy: 2.045 local terms energy: -160.046621 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -462.036900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.036900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.036900 (E_RNA) where: Base-Base interactions energy: -316.223 where: short stacking energy: -134.267 Base-Backbone interact. energy: -0.700 local terms energy: -145.113913 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -12.173 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -293.950907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.950907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.950907 (E_RNA) where: Base-Base interactions energy: -159.606 where: short stacking energy: -90.362 Base-Backbone interact. energy: -0.748 local terms energy: -133.597137 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -331.543273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.543273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.543273 (E_RNA) where: Base-Base interactions energy: -179.884 where: short stacking energy: -107.262 Base-Backbone interact. energy: -1.156 local terms energy: -150.502710 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -271.179874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.179874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.179874 (E_RNA) where: Base-Base interactions energy: -154.604 where: short stacking energy: -71.304 Base-Backbone interact. energy: 4.299 local terms energy: -120.875535 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -17.130 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -311.442934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.442934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.442934 (E_RNA) where: Base-Base interactions energy: -184.213 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.359 local terms energy: -126.871061 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -13.999 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -228.217082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.217082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.217082 (E_RNA) where: Base-Base interactions energy: -106.291 where: short stacking energy: -68.741 Base-Backbone interact. energy: 0.524 local terms energy: -122.450484 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -585.701454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701454 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -196.533 Base-Backbone interact. energy: -0.745 local terms energy: -198.236874 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -526.525746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.525746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.525746 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.711 local terms energy: -174.769021 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -375.958933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.958933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.958933 (E_RNA) where: Base-Base interactions energy: -223.060 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.475 local terms energy: -152.423855 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -38.895 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -490.109172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.109172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.109172 (E_RNA) where: Base-Base interactions energy: -311.304 where: short stacking energy: -181.489 Base-Backbone interact. energy: 0.216 local terms energy: -179.020715 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -25.693 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -428.296198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.296198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.296198 (E_RNA) where: Base-Base interactions energy: -277.407 where: short stacking energy: -153.934 Base-Backbone interact. energy: 6.302 local terms energy: -157.191362 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -345.595401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.595401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.595401 (E_RNA) where: Base-Base interactions energy: -194.279 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.908 local terms energy: -150.408004 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -322.744984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.744984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.744984 (E_RNA) where: Base-Base interactions energy: -186.494 where: short stacking energy: -108.809 Base-Backbone interact. energy: -1.277 local terms energy: -134.974521 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -330.327257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.327257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.327257 (E_RNA) where: Base-Base interactions energy: -194.683 where: short stacking energy: -123.453 Base-Backbone interact. energy: 1.421 local terms energy: -137.065389 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -261.422605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.422605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.422605 (E_RNA) where: Base-Base interactions energy: -146.085 where: short stacking energy: -68.665 Base-Backbone interact. energy: 0.818 local terms energy: -116.155519 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -226.652703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.652703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.652703 (E_RNA) where: Base-Base interactions energy: -104.609 where: short stacking energy: -69.306 Base-Backbone interact. energy: -0.344 local terms energy: -121.699518 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -573.345899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.345899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345899 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -186.119 Base-Backbone interact. energy: -0.798 local terms energy: -197.225473 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -536.008498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.008498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.008498 (E_RNA) where: Base-Base interactions energy: -361.503 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.627 local terms energy: -173.879314 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -48.665 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: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -492.851181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.851181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.851181 (E_RNA) where: Base-Base interactions energy: -319.724 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.402 local terms energy: -172.724705 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -27.210 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -367.239706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.239706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.239706 (E_RNA) where: Base-Base interactions energy: -215.638 where: short stacking energy: -117.914 Base-Backbone interact. energy: 0.361 local terms energy: -151.962360 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -411.298495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.298495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.298495 (E_RNA) where: Base-Base interactions energy: -269.143 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.430 local terms energy: -141.725599 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -450.727768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.727768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.727768 (E_RNA) where: Base-Base interactions energy: -283.802 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.413 local terms energy: -166.512109 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -346.751672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.751672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.751672 (E_RNA) where: Base-Base interactions energy: -208.871 where: short stacking energy: -125.295 Base-Backbone interact. energy: -0.128 local terms energy: -137.753070 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -315.760418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.760418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.760418 (E_RNA) where: Base-Base interactions energy: -181.262 where: short stacking energy: -81.387 Base-Backbone interact. energy: -1.696 local terms energy: -132.802058 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -16.062 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -272.153694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.153694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.153694 (E_RNA) where: Base-Base interactions energy: -141.687 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.502 local terms energy: -129.965323 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -266.673884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.673884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.673884 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -74.664 Base-Backbone interact. energy: -1.095 local terms energy: -118.838606 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -572.985558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.985558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985558 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -195.161 Base-Backbone interact. energy: -0.029 local terms energy: -198.111107 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -539.141081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.141081 (E_RNA) where: Base-Base interactions energy: -361.626 where: short stacking energy: -178.031 Base-Backbone interact. energy: -0.671 local terms energy: -176.843440 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -42.858 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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -488.552215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.552215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.552215 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.676 local terms energy: -178.359825 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -441.425090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.425090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.425090 (E_RNA) where: Base-Base interactions energy: -278.443 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.468 local terms energy: -162.514337 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -385.758733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.758733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.758733 (E_RNA) where: Base-Base interactions energy: -246.496 where: short stacking energy: -118.349 Base-Backbone interact. energy: 2.213 local terms energy: -141.476226 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -494.718713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.718713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.718713 (E_RNA) where: Base-Base interactions energy: -324.550 where: short stacking energy: -154.392 Base-Backbone interact. energy: -1.305 local terms energy: -168.863563 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -378.356378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.356378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.356378 (E_RNA) where: Base-Base interactions energy: -227.426 where: short stacking energy: -108.609 Base-Backbone interact. energy: -1.439 local terms energy: -149.491922 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -315.767542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.767542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.767542 (E_RNA) where: Base-Base interactions energy: -191.918 where: short stacking energy: -88.276 Base-Backbone interact. energy: 2.397 local terms energy: -126.246665 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -270.630560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.630560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.630560 (E_RNA) where: Base-Base interactions energy: -147.506 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.692 local terms energy: -122.432776 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -240.663620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.663620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.663620 (E_RNA) where: Base-Base interactions energy: -126.176 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.756 local terms energy: -113.731938 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -6.377 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -557.276294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.276294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.276294 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -186.458 Base-Backbone interact. energy: -1.332 local terms energy: -181.613262 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -554.673501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.673501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673501 (E_RNA) where: Base-Base interactions energy: -360.437 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.522 local terms energy: -193.714484 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -448.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.099411 (E_RNA) where: Base-Base interactions energy: -285.146 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.698 local terms energy: -162.255996 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -20.439 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -460.563279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.563279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.563279 (E_RNA) where: Base-Base interactions energy: -287.806 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.155 local terms energy: -172.602399 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -490.471565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.471565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.471565 (E_RNA) where: Base-Base interactions energy: -318.906 where: short stacking energy: -140.190 Base-Backbone interact. energy: -2.659 local terms energy: -168.906167 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -399.249239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.249239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.249239 (E_RNA) where: Base-Base interactions energy: -254.655 where: short stacking energy: -109.466 Base-Backbone interact. energy: -1.078 local terms energy: -143.516569 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -332.309304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309304 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -114.912 Base-Backbone interact. energy: 1.143 local terms energy: -150.837570 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -393.639215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.639215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.639215 (E_RNA) where: Base-Base interactions energy: -271.384 where: short stacking energy: -128.539 Base-Backbone interact. energy: 1.531 local terms energy: -123.786005 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -266.329725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.329725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.329725 (E_RNA) where: Base-Base interactions energy: -149.413 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.971 local terms energy: -115.945374 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -224.196281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.196281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.196281 (E_RNA) where: Base-Base interactions energy: -112.220 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.515 local terms energy: -111.461434 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -569.388017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388017 (E_RNA) where: Base-Base interactions energy: -382.936 where: short stacking energy: -182.532 Base-Backbone interact. energy: -2.485 local terms energy: -183.967462 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -582.628116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628116 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -195.472 Base-Backbone interact. energy: -0.088 local terms energy: -195.596291 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -54.869 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -490.758789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.758789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.758789 (E_RNA) where: Base-Base interactions energy: -327.884 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.660 local terms energy: -162.215345 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -14.099 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: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -526.568159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.568159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.568159 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.293 local terms energy: -186.008798 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -452.968760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.968760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968760 (E_RNA) where: Base-Base interactions energy: -297.059 where: short stacking energy: -151.317 Base-Backbone interact. energy: -1.525 local terms energy: -154.385026 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -30.702 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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -410.061822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.061822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.061822 (E_RNA) where: Base-Base interactions energy: -250.631 where: short stacking energy: -125.355 Base-Backbone interact. energy: -0.494 local terms energy: -158.936898 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -361.909955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.909955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.909955 (E_RNA) where: Base-Base interactions energy: -215.043 where: short stacking energy: -109.622 Base-Backbone interact. energy: 2.839 local terms energy: -149.705499 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -424.897722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.897722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.897722 (E_RNA) where: Base-Base interactions energy: -277.627 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.069 local terms energy: -147.201232 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -259.823170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.823170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.823170 (E_RNA) where: Base-Base interactions energy: -140.278 where: short stacking energy: -81.676 Base-Backbone interact. energy: -0.080 local terms energy: -119.465566 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -195.269144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.269144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.269144 (E_RNA) where: Base-Base interactions energy: -67.482 where: short stacking energy: -64.953 Base-Backbone interact. energy: -1.609 local terms energy: -126.178382 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -5.486 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -591.712847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.712847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712847 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -203.294 Base-Backbone interact. energy: -0.052 local terms energy: -202.241582 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -574.290788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.290788 (E_RNA) where: Base-Base interactions energy: -384.534 where: short stacking energy: -181.401 Base-Backbone interact. energy: -2.390 local terms energy: -187.366758 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -543.056954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.056954 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.068 local terms energy: -178.392185 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -476.210402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.210402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.210402 (E_RNA) where: Base-Base interactions energy: -321.624 where: short stacking energy: -151.219 Base-Backbone interact. energy: -2.419 local terms energy: -152.167354 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.354 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: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -461.708371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.708371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.708371 (E_RNA) where: Base-Base interactions energy: -283.106 where: short stacking energy: -138.187 Base-Backbone interact. energy: -1.200 local terms energy: -177.402441 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -433.424248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.424248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.424248 (E_RNA) where: Base-Base interactions energy: -281.167 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.932 local terms energy: -151.325122 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -25.683 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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -418.798997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.798997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.798997 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -123.553 Base-Backbone interact. energy: 8.066 local terms energy: -164.621117 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -18.049 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -313.649355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.649355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.649355 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.391 local terms energy: -133.797208 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -270.886398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.886398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.886398 (E_RNA) where: Base-Base interactions energy: -151.470 where: short stacking energy: -78.871 Base-Backbone interact. energy: 0.137 local terms energy: -119.553922 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.686 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: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -169.298018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.298018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.298018 (E_RNA) where: Base-Base interactions energy: -73.763 where: short stacking energy: -52.371 Base-Backbone interact. energy: 0.416 local terms energy: -95.951637 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -598.064053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064053 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -195.703 Base-Backbone interact. energy: 0.169 local terms energy: -207.249382 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -558.207243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207243 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.254 local terms energy: -172.624365 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -550.803488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803488 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.291 local terms energy: -173.796436 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -492.729301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.729301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.729301 (E_RNA) where: Base-Base interactions energy: -325.640 where: short stacking energy: -157.352 Base-Backbone interact. energy: -1.547 local terms energy: -165.541966 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -501.709333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.709333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.709333 (E_RNA) where: Base-Base interactions energy: -330.710 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.932 local terms energy: -170.066719 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -455.727097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.727097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.727097 (E_RNA) where: Base-Base interactions energy: -291.193 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.584 local terms energy: -163.950383 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -390.603777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.603777 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -118.017 Base-Backbone interact. energy: -1.687 local terms energy: -137.325380 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -295.884656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.884656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.884656 (E_RNA) where: Base-Base interactions energy: -162.741 where: short stacking energy: -93.083 Base-Backbone interact. energy: -1.008 local terms energy: -132.135828 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -15.561 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -284.023595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.023595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.023595 (E_RNA) where: Base-Base interactions energy: -142.378 where: short stacking energy: -77.483 Base-Backbone interact. energy: 2.093 local terms energy: -143.737878 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -190.437791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.437791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.437791 (E_RNA) where: Base-Base interactions energy: -81.402 where: short stacking energy: -61.683 Base-Backbone interact. energy: 0.272 local terms energy: -109.308258 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -595.239090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239090 (E_RNA) where: Base-Base interactions energy: -395.250 where: short stacking energy: -191.056 Base-Backbone interact. energy: -0.599 local terms energy: -199.390524 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -54.721 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -553.264652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264652 (E_RNA) where: Base-Base interactions energy: -373.804 where: short stacking energy: -170.472 Base-Backbone interact. energy: -1.761 local terms energy: -177.699591 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -566.883498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.883498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.883498 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.223 local terms energy: -182.285319 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -478.731865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.731865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.731865 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -142.310 Base-Backbone interact. energy: 0.232 local terms energy: -148.664626 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -31.461 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -525.917890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.917890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917890 (E_RNA) where: Base-Base interactions energy: -357.420 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.358 local terms energy: -168.139707 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -40.798 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -467.126223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.126223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.126223 (E_RNA) where: Base-Base interactions energy: -293.971 where: short stacking energy: -149.205 Base-Backbone interact. energy: 0.761 local terms energy: -173.915528 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -408.689423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.689423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.689423 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -132.499 Base-Backbone interact. energy: -1.072 local terms energy: -141.556666 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -320.587280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.587280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.587280 (E_RNA) where: Base-Base interactions energy: -172.995 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.461 local terms energy: -147.130896 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -273.640344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.640344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.640344 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.764 local terms energy: -125.953247 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -6.615 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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -179.854863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.854863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.854863 (E_RNA) where: Base-Base interactions energy: -80.619 where: short stacking energy: -62.067 Base-Backbone interact. energy: -1.414 local terms energy: -97.822078 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: 6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -589.607932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607932 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -193.269 Base-Backbone interact. energy: -1.186 local terms energy: -196.247243 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -580.449626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449626 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.185 local terms energy: -189.586423 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -46.387 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: 15 Temperature: 1.000000 Total energy: -550.645605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.645605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.645605 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -176.977 Base-Backbone interact. energy: -1.128 local terms energy: -177.900864 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -547.307294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.307294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307294 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.861 local terms energy: -167.087024 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.566565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.566565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.566565 (E_RNA) where: Base-Base interactions energy: -303.482 where: short stacking energy: -143.473 Base-Backbone interact. energy: 0.962 local terms energy: -166.046853 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -454.130565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.130565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.130565 (E_RNA) where: Base-Base interactions energy: -297.739 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.375 local terms energy: -156.016994 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.341 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -429.306834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.306834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.306834 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -132.583 Base-Backbone interact. energy: -0.770 local terms energy: -166.723858 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -350.249658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.249658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.249658 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -114.649 Base-Backbone interact. energy: 1.941 local terms energy: -125.531259 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -10.957 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -253.512248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.512248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.512248 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.646 local terms energy: -118.794938 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -26.965 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -194.027650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.027650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.027650 (E_RNA) where: Base-Base interactions energy: -78.557 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.817 local terms energy: -114.653714 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -607.046698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046698 (E_RNA) where: Base-Base interactions energy: -406.088 where: short stacking energy: -190.992 Base-Backbone interact. energy: -0.395 local terms energy: -200.563834 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -579.773914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.773914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.773914 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.764 local terms energy: -171.916767 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -572.630440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630440 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.057 local terms energy: -171.665311 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -515.497972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.497972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.497972 (E_RNA) where: Base-Base interactions energy: -340.476 where: short stacking energy: -161.332 Base-Backbone interact. energy: 0.922 local terms energy: -175.943757 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -454.162027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.162027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.162027 (E_RNA) where: Base-Base interactions energy: -288.118 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.891 local terms energy: -165.153807 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -421.523479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.523479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.523479 (E_RNA) where: Base-Base interactions energy: -275.564 where: short stacking energy: -114.849 Base-Backbone interact. energy: -2.151 local terms energy: -143.808016 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -16.131 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -437.776274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.776274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.776274 (E_RNA) where: Base-Base interactions energy: -282.164 where: short stacking energy: -140.716 Base-Backbone interact. energy: -1.087 local terms energy: -154.525345 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -434.647814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.647814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.647814 (E_RNA) where: Base-Base interactions energy: -284.052 where: short stacking energy: -124.198 Base-Backbone interact. energy: -0.995 local terms energy: -149.600230 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -267.680525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.680525 (E_RNA) where: Base-Base interactions energy: -141.619 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.632 local terms energy: -125.429153 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -183.748856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.748856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.748856 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -52.247 Base-Backbone interact. energy: -0.619 local terms energy: -117.087674 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -606.173361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.173361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.173361 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -183.719 Base-Backbone interact. energy: -0.158 local terms energy: -200.981306 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -583.038497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038497 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -191.061 Base-Backbone interact. energy: -0.159 local terms energy: -183.277661 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -555.670156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670156 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.553 local terms energy: -156.305890 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -498.950203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.950203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950203 (E_RNA) where: Base-Base interactions energy: -341.413 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.249 local terms energy: -157.288181 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -12.124 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -506.851402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.851402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.851402 (E_RNA) where: Base-Base interactions energy: -340.108 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.711 local terms energy: -166.032036 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -27.267 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -452.310450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.310450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.310450 (E_RNA) where: Base-Base interactions energy: -295.034 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.105 local terms energy: -157.171765 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -385.895960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.895960 (E_RNA) where: Base-Base interactions energy: -248.588 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.884 local terms energy: -136.424484 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -489.967854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.967854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.967854 (E_RNA) where: Base-Base interactions energy: -322.728 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.526 local terms energy: -166.714161 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -25.683 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: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -256.860080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.860080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.860080 (E_RNA) where: Base-Base interactions energy: -125.521 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.121 local terms energy: -131.218172 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -165.680399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.680399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.680399 (E_RNA) where: Base-Base interactions energy: -64.977 where: short stacking energy: -64.205 Base-Backbone interact. energy: -0.212 local terms energy: -100.491909 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: 2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -599.213173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213173 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -179.964 Base-Backbone interact. energy: -0.955 local terms energy: -192.030055 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -618.852895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.852895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852895 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -193.065 Base-Backbone interact. energy: -0.527 local terms energy: -195.254640 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -55.007 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -567.296002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.296002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296002 (E_RNA) where: Base-Base interactions energy: -393.366 where: short stacking energy: -175.037 Base-Backbone interact. energy: 0.089 local terms energy: -174.018947 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -40.188 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -522.200631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.200631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200631 (E_RNA) where: Base-Base interactions energy: -330.653 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.508 local terms energy: -191.039609 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -40.465 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: 18 Temperature: 1.100000 Total energy: -517.477866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.477866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.477866 (E_RNA) where: Base-Base interactions energy: -357.238 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.383 local terms energy: -159.857502 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -464.279072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.279072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.279072 (E_RNA) where: Base-Base interactions energy: -296.039 where: short stacking energy: -139.846 Base-Backbone interact. energy: 1.620 local terms energy: -169.859896 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -476.974983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.974983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.974983 (E_RNA) where: Base-Base interactions energy: -320.157 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.804 local terms energy: -156.014156 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -301.581661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.581661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.581661 (E_RNA) where: Base-Base interactions energy: -168.656 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.673 local terms energy: -132.252130 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -259.707968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.707968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.707968 (E_RNA) where: Base-Base interactions energy: -135.727 where: short stacking energy: -88.086 Base-Backbone interact. energy: 1.575 local terms energy: -125.555950 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -197.679072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.679072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.679072 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -53.492 Base-Backbone interact. energy: 1.704 local terms energy: -101.033734 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -6.963 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -606.023974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023974 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -183.212 Base-Backbone interact. energy: -0.335 local terms energy: -197.928334 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -620.499320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.499320 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -196.559 Base-Backbone interact. energy: -0.739 local terms energy: -203.146675 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -55.984 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -595.306402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306402 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.751 local terms energy: -181.385749 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -491.008084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008084 (E_RNA) where: Base-Base interactions energy: -320.458 where: short stacking energy: -150.933 Base-Backbone interact. energy: -1.691 local terms energy: -168.858487 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -479.640335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.640335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.640335 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -136.870 Base-Backbone interact. energy: -3.097 local terms energy: -171.387037 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -36.965 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -454.025706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.025706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.025706 (E_RNA) where: Base-Base interactions energy: -302.063 where: short stacking energy: -148.976 Base-Backbone interact. energy: 0.148 local terms energy: -152.110739 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -33.938 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: 19 Temperature: 1.200000 Total energy: -502.049659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.049659 (E_RNA) where: Base-Base interactions energy: -340.263 where: short stacking energy: -150.437 Base-Backbone interact. energy: 2.923 local terms energy: -164.709783 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -323.910109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.910109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.910109 (E_RNA) where: Base-Base interactions energy: -199.759 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.093 local terms energy: -124.058005 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -239.553034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.553034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.553034 (E_RNA) where: Base-Base interactions energy: -113.724 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.664 local terms energy: -125.164538 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -2.824 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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -197.319786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.319786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.319786 (E_RNA) where: Base-Base interactions energy: -72.533 where: short stacking energy: -66.575 Base-Backbone interact. energy: -2.242 local terms energy: -122.545333 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -630.863068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.863068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.863068 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -196.480 Base-Backbone interact. energy: -0.831 local terms energy: -200.727648 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -587.165320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.165320 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -185.474 Base-Backbone interact. energy: 0.834 local terms energy: -190.889092 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -573.817145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817145 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.439 local terms energy: -185.437184 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -35.731 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: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -488.821862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.821862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.821862 (E_RNA) where: Base-Base interactions energy: -326.403 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.652 local terms energy: -161.766324 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -496.575777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.575777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.575777 (E_RNA) where: Base-Base interactions energy: -329.510 where: short stacking energy: -160.149 Base-Backbone interact. energy: 1.471 local terms energy: -168.536323 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -465.983055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.983055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.983055 (E_RNA) where: Base-Base interactions energy: -317.606 where: short stacking energy: -146.068 Base-Backbone interact. energy: -1.332 local terms energy: -147.045148 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -547.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357781 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -181.158 Base-Backbone interact. energy: -0.778 local terms energy: -171.361681 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -358.434004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.434004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.434004 (E_RNA) where: Base-Base interactions energy: -225.362 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.680 local terms energy: -132.392496 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -14.462 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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -279.362434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.362434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362434 (E_RNA) where: Base-Base interactions energy: -150.281 where: short stacking energy: -100.017 Base-Backbone interact. energy: -0.205 local terms energy: -128.875994 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -14.732 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: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -198.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.278579 (E_RNA) where: Base-Base interactions energy: -105.124 where: short stacking energy: -66.919 Base-Backbone interact. energy: 1.256 local terms energy: -94.410377 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -17.478 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: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -620.784250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.784250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.784250 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -187.236 Base-Backbone interact. energy: -1.305 local terms energy: -209.987118 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -55.527 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: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -581.844312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.844312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844312 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.192 local terms energy: -188.031722 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -590.291685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291685 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -172.961 Base-Backbone interact. energy: -1.230 local terms energy: -186.651353 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -517.958011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.958011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958011 (E_RNA) where: Base-Base interactions energy: -336.055 where: short stacking energy: -164.194 Base-Backbone interact. energy: -1.301 local terms energy: -180.602827 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -494.697774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.697774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.697774 (E_RNA) where: Base-Base interactions energy: -335.116 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.104 local terms energy: -159.477771 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -564.569066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.569066 (E_RNA) where: Base-Base interactions energy: -389.112 where: short stacking energy: -184.554 Base-Backbone interact. energy: -0.520 local terms energy: -174.937092 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -47.456 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -436.229859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.229859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.229859 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -124.055 Base-Backbone interact. energy: -0.483 local terms energy: -164.371721 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -29.990 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: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -331.386462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.386462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.386462 (E_RNA) where: Base-Base interactions energy: -215.003 where: short stacking energy: -79.316 Base-Backbone interact. energy: 0.015 local terms energy: -116.398417 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -267.522763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.522763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.522763 (E_RNA) where: Base-Base interactions energy: -147.225 where: short stacking energy: -84.511 Base-Backbone interact. energy: 3.612 local terms energy: -123.909352 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -11.480 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -181.162147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.162147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.162147 (E_RNA) where: Base-Base interactions energy: -83.530 where: short stacking energy: -57.052 Base-Backbone interact. energy: 0.807 local terms energy: -98.438753 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -621.784280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.784280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.784280 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -190.604 Base-Backbone interact. energy: -0.687 local terms energy: -203.461152 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -606.930764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.930764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930764 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -186.954 Base-Backbone interact. energy: -0.767 local terms energy: -188.402205 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -44.273 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -544.689171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.689171 (E_RNA) where: Base-Base interactions energy: -359.386 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.208 local terms energy: -185.095154 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -513.988898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.988898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.988898 (E_RNA) where: Base-Base interactions energy: -336.952 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.766 local terms energy: -176.270879 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -587.936287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.936287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.936287 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -193.904 Base-Backbone interact. energy: -0.142 local terms energy: -181.814965 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -54.485 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -466.155674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.155674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.155674 (E_RNA) where: Base-Base interactions energy: -332.382 where: short stacking energy: -146.623 Base-Backbone interact. energy: -1.248 local terms energy: -132.525475 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -430.843124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.843124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.843124 (E_RNA) where: Base-Base interactions energy: -264.206 where: short stacking energy: -147.384 Base-Backbone interact. energy: 0.005 local terms energy: -166.642436 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -26.674 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -331.133562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.133562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.133562 (E_RNA) where: Base-Base interactions energy: -209.883 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.205 local terms energy: -121.045762 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -194.402574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.402574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.402574 (E_RNA) where: Base-Base interactions energy: -74.045 where: short stacking energy: -46.317 Base-Backbone interact. energy: 0.771 local terms energy: -121.128289 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: 3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -273.287122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.287122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.287122 (E_RNA) where: Base-Base interactions energy: -156.449 where: short stacking energy: -81.152 Base-Backbone interact. energy: -2.468 local terms energy: -114.370026 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -634.671354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.671354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.671354 (E_RNA) where: Base-Base interactions energy: -440.590 where: short stacking energy: -200.780 Base-Backbone interact. energy: -0.755 local terms energy: -193.326275 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -620.242349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.242349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.242349 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -183.352 Base-Backbone interact. energy: -1.156 local terms energy: -191.624031 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -564.630737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.630737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630737 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.483 local terms energy: -186.338733 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -50.857 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -511.360967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.360967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.360967 (E_RNA) where: Base-Base interactions energy: -332.986 where: short stacking energy: -148.510 Base-Backbone interact. energy: -1.128 local terms energy: -177.247314 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -24.548 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -567.747018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747018 (E_RNA) where: Base-Base interactions energy: -386.204 where: short stacking energy: -192.868 Base-Backbone interact. energy: 1.487 local terms energy: -183.030232 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -413.262357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.262357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.262357 (E_RNA) where: Base-Base interactions energy: -277.275 where: short stacking energy: -133.338 Base-Backbone interact. energy: 2.263 local terms energy: -138.250829 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -473.061298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.061298 (E_RNA) where: Base-Base interactions energy: -310.377 where: short stacking energy: -140.945 Base-Backbone interact. energy: -1.102 local terms energy: -161.582305 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -22.011 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: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -352.145427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.145427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.145427 (E_RNA) where: Base-Base interactions energy: -240.864 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.911 local terms energy: -110.370645 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -248.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.829567 (E_RNA) where: Base-Base interactions energy: -134.537 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.452 local terms energy: -113.840785 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -239.608385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.608385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.608385 (E_RNA) where: Base-Base interactions energy: -129.044 where: short stacking energy: -61.120 Base-Backbone interact. energy: 6.014 local terms energy: -116.577460 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -636.780515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.780515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.780515 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -201.667 Base-Backbone interact. energy: -0.245 local terms energy: -198.641967 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -615.849805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.849805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849805 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -192.279 Base-Backbone interact. energy: -0.739 local terms energy: -192.902237 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -49.910 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -544.310817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310817 (E_RNA) where: Base-Base interactions energy: -363.277 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.545 local terms energy: -180.488814 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -28.013 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -543.440458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440458 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.325 local terms energy: -178.418774 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -591.611149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611149 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -189.316 Base-Backbone interact. energy: -0.091 local terms energy: -178.318655 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -394.330470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.330470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.330470 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -132.390 Base-Backbone interact. energy: 0.873 local terms energy: -149.166918 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -441.847408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.847408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.847408 (E_RNA) where: Base-Base interactions energy: -300.367 where: short stacking energy: -133.464 Base-Backbone interact. energy: 0.098 local terms energy: -141.578623 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -363.442813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.442813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.442813 (E_RNA) where: Base-Base interactions energy: -232.477 where: short stacking energy: -110.444 Base-Backbone interact. energy: -0.288 local terms energy: -130.678071 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -271.533714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.533714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.533714 (E_RNA) where: Base-Base interactions energy: -151.042 where: short stacking energy: -99.015 Base-Backbone interact. energy: -0.067 local terms energy: -120.425020 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -18.873 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: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -255.562566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.562566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562566 (E_RNA) where: Base-Base interactions energy: -138.069 where: short stacking energy: -82.313 Base-Backbone interact. energy: 0.195 local terms energy: -117.688497 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -654.171156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.171156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.171156 (E_RNA) where: Base-Base interactions energy: -463.431 where: short stacking energy: -198.405 Base-Backbone interact. energy: -0.912 local terms energy: -189.828697 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -60.599 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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -619.695225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.695225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.695225 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.741 local terms energy: -199.747058 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -532.800223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.800223 (E_RNA) where: Base-Base interactions energy: -345.143 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.776 local terms energy: -186.880995 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -576.937638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937638 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -191.537 Base-Backbone interact. energy: 0.456 local terms energy: -180.806191 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -526.568966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.568966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.568966 (E_RNA) where: Base-Base interactions energy: -350.408 where: short stacking energy: -166.130 Base-Backbone interact. energy: 0.423 local terms energy: -176.583744 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -472.173424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.173424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.173424 (E_RNA) where: Base-Base interactions energy: -320.432 where: short stacking energy: -152.504 Base-Backbone interact. energy: -1.490 local terms energy: -150.251380 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -393.139305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.139305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.139305 (E_RNA) where: Base-Base interactions energy: -249.679 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.879 local terms energy: -142.581211 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -37.499 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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -403.418411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.418411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.418411 (E_RNA) where: Base-Base interactions energy: -264.282 where: short stacking energy: -128.269 Base-Backbone interact. energy: -0.624 local terms energy: -138.512131 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -257.573761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.573761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.573761 (E_RNA) where: Base-Base interactions energy: -134.493 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.449 local terms energy: -122.632199 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -274.181762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.181762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.181762 (E_RNA) where: Base-Base interactions energy: -156.084 where: short stacking energy: -92.833 Base-Backbone interact. energy: -0.502 local terms energy: -117.595661 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -640.215516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.215516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.215516 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.363 local terms energy: -198.557946 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -49.449 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: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -614.511717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.511717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.511717 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -185.445 Base-Backbone interact. energy: -0.805 local terms energy: -189.362513 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.765 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -610.560599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.560599 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -192.488 Base-Backbone interact. energy: -0.602 local terms energy: -202.100545 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -58.143 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: 26 Temperature: 1.050000 Total energy: -518.323445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.323445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.323445 (E_RNA) where: Base-Base interactions energy: -340.990 where: short stacking energy: -160.771 Base-Backbone interact. energy: 0.121 local terms energy: -177.453867 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -551.148772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.148772 (E_RNA) where: Base-Base interactions energy: -367.322 where: short stacking energy: -160.909 Base-Backbone interact. energy: -1.265 local terms energy: -182.562298 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -471.910975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.910975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910975 (E_RNA) where: Base-Base interactions energy: -315.355 where: short stacking energy: -147.224 Base-Backbone interact. energy: -1.338 local terms energy: -155.218597 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.111 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -404.671229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.671229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.671229 (E_RNA) where: Base-Base interactions energy: -257.839 where: short stacking energy: -131.816 Base-Backbone interact. energy: 0.133 local terms energy: -146.964808 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -372.335798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.335798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.335798 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -97.015 Base-Backbone interact. energy: -0.342 local terms energy: -150.113347 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -264.898755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.898755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.898755 (E_RNA) where: Base-Base interactions energy: -139.690 where: short stacking energy: -86.150 Base-Backbone interact. energy: -0.472 local terms energy: -124.736961 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -284.637419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.637419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.637419 (E_RNA) where: Base-Base interactions energy: -165.888 where: short stacking energy: -73.116 Base-Backbone interact. energy: 0.405 local terms energy: -119.154534 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -644.146784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.146784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.146784 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -187.371 Base-Backbone interact. energy: -0.900 local terms energy: -201.386550 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -52.465 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -630.808665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.808665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.808665 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -193.186 Base-Backbone interact. energy: -0.227 local terms energy: -203.991547 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -599.640997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.640997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640997 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -193.284 Base-Backbone interact. energy: -0.216 local terms energy: -194.358679 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -595.438991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.438991 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -180.846 Base-Backbone interact. energy: -0.447 local terms energy: -188.862964 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -54.060 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -504.298932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.298932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.298932 (E_RNA) where: Base-Base interactions energy: -339.827 where: short stacking energy: -162.019 Base-Backbone interact. energy: 1.055 local terms energy: -165.527053 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -433.601952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.601952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.601952 (E_RNA) where: Base-Base interactions energy: -292.739 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.617 local terms energy: -140.245880 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -472.086854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.086854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086854 (E_RNA) where: Base-Base interactions energy: -329.407 where: short stacking energy: -137.758 Base-Backbone interact. energy: -1.107 local terms energy: -141.572779 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -462.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.075599 (E_RNA) where: Base-Base interactions energy: -316.437 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.327 local terms energy: -145.311282 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -251.611633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.611633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.611633 (E_RNA) where: Base-Base interactions energy: -133.998 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.901 local terms energy: -116.711800 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -201.732010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.732010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.732010 (E_RNA) where: Base-Base interactions energy: -109.736 where: short stacking energy: -66.272 Base-Backbone interact. energy: -1.538 local terms energy: -90.458295 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: 8.262 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -622.592611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.592611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.592611 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -191.283 Base-Backbone interact. energy: -0.221 local terms energy: -194.312397 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -646.368489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.368489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.368489 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -193.819 Base-Backbone interact. energy: -1.507 local terms energy: -200.011879 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -602.906004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.906004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906004 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -186.908 Base-Backbone interact. energy: -0.838 local terms energy: -187.184870 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -598.924034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924034 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -191.272 Base-Backbone interact. energy: -0.871 local terms energy: -189.169927 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -53.485 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: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -521.160576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.160576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160576 (E_RNA) where: Base-Base interactions energy: -346.548 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.697 local terms energy: -173.916072 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -433.632106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.632106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.632106 (E_RNA) where: Base-Base interactions energy: -281.147 where: short stacking energy: -145.970 Base-Backbone interact. energy: 0.899 local terms energy: -153.383587 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -20.616 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: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -524.988619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.988619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.988619 (E_RNA) where: Base-Base interactions energy: -349.312 where: short stacking energy: -147.896 Base-Backbone interact. energy: -1.052 local terms energy: -174.624969 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -434.125508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.125508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.125508 (E_RNA) where: Base-Base interactions energy: -292.109 where: short stacking energy: -127.050 Base-Backbone interact. energy: -2.510 local terms energy: -139.506143 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -25.505 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -310.828249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.828249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.828249 (E_RNA) where: Base-Base interactions energy: -179.902 where: short stacking energy: -109.114 Base-Backbone interact. energy: 0.030 local terms energy: -130.956065 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -16.717 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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -187.246444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.246444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.246444 (E_RNA) where: Base-Base interactions energy: -58.532 where: short stacking energy: -50.787 Base-Backbone interact. energy: -1.154 local terms energy: -127.560260 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -2.023 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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -628.785011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.785011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.785011 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -178.045 Base-Backbone interact. energy: -0.823 local terms energy: -205.104743 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -630.296475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.296475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.296475 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -194.239 Base-Backbone interact. energy: -0.250 local terms energy: -185.362724 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.671 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -622.371841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.371841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.371841 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -189.970 Base-Backbone interact. energy: -0.789 local terms energy: -184.639831 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -603.425052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.425052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425052 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -210.820 Base-Backbone interact. energy: -0.065 local terms energy: -187.872376 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -536.818021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.818021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.818021 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -165.451 Base-Backbone interact. energy: 1.718 local terms energy: -170.046561 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -582.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232100 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -183.955 Base-Backbone interact. energy: -1.042 local terms energy: -168.097672 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -49.831 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: 29 Temperature: 1.200000 Total energy: -414.679970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.679970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.679970 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -143.024 Base-Backbone interact. energy: 1.955 local terms energy: -140.828291 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -411.436711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.436711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.436711 (E_RNA) where: Base-Base interactions energy: -273.987 where: short stacking energy: -123.242 Base-Backbone interact. energy: -0.525 local terms energy: -136.924527 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -316.644898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.644898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.644898 (E_RNA) where: Base-Base interactions energy: -193.332 where: short stacking energy: -98.906 Base-Backbone interact. energy: 1.715 local terms energy: -125.027976 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -185.903565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.903565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.903565 (E_RNA) where: Base-Base interactions energy: -85.947 where: short stacking energy: -58.084 Base-Backbone interact. energy: 6.676 local terms energy: -106.632206 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -3.730 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: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -636.816966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.816966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.816966 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -187.397 Base-Backbone interact. energy: -1.118 local terms energy: -198.543956 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -615.410489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.410489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.410489 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.524 local terms energy: -180.425341 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -43.517 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -627.944394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.944394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.944394 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -175.835 Base-Backbone interact. energy: -1.135 local terms energy: -186.773406 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -56.031 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: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -596.875437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875437 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.153 local terms energy: -192.274350 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -594.276316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276316 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -187.374 Base-Backbone interact. energy: 0.421 local terms energy: -169.701224 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -499.107335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107335 (E_RNA) where: Base-Base interactions energy: -322.800 where: short stacking energy: -142.368 Base-Backbone interact. energy: -1.450 local terms energy: -174.856644 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -440.418183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.418183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.418183 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -132.557 Base-Backbone interact. energy: -1.359 local terms energy: -137.153778 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -353.273635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.273635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.273635 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -105.565 Base-Backbone interact. energy: 1.655 local terms energy: -114.822399 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -14.013 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -311.267210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.267210 (E_RNA) where: Base-Base interactions energy: -177.828 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.762 local terms energy: -132.677226 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -194.329022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.329022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.329022 (E_RNA) where: Base-Base interactions energy: -74.243 where: short stacking energy: -61.643 Base-Backbone interact. energy: 0.646 local terms energy: -120.732585 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -640.775706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.775706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.775706 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.263 local terms energy: -197.647530 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -48.705 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -637.329398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.329398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.329398 (E_RNA) where: Base-Base interactions energy: -451.828 where: short stacking energy: -192.437 Base-Backbone interact. energy: -1.347 local terms energy: -184.154839 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -609.480857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.480857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480857 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -185.321 Base-Backbone interact. energy: -0.292 local terms energy: -185.212860 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -50.351 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: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -630.695852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.695852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.695852 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -199.602 Base-Backbone interact. energy: -0.145 local terms energy: -188.821434 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -580.236437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.236437 (E_RNA) where: Base-Base interactions energy: -394.973 where: short stacking energy: -177.295 Base-Backbone interact. energy: -0.726 local terms energy: -184.536666 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -49.370 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -471.451355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.451355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.451355 (E_RNA) where: Base-Base interactions energy: -315.073 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.504 local terms energy: -155.873870 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -23.187 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -474.824996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.824996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.824996 (E_RNA) where: Base-Base interactions energy: -316.023 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.994 local terms energy: -157.807724 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -308.025698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.025698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.025698 (E_RNA) where: Base-Base interactions energy: -183.246 where: short stacking energy: -99.547 Base-Backbone interact. energy: 1.301 local terms energy: -126.081182 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -8.064 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: 31 Temperature: 1.300000 Total energy: -314.118335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.118335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.118335 (E_RNA) where: Base-Base interactions energy: -186.452 where: short stacking energy: -88.238 Base-Backbone interact. energy: -1.437 local terms energy: -126.229395 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -267.031646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.031646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.031646 (E_RNA) where: Base-Base interactions energy: -154.957 where: short stacking energy: -90.047 Base-Backbone interact. energy: 0.628 local terms energy: -112.701735 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -5.688 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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -640.036858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.036858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.036858 (E_RNA) where: Base-Base interactions energy: -453.062 where: short stacking energy: -188.131 Base-Backbone interact. energy: -0.865 local terms energy: -186.109288 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -639.939858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.939858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.939858 (E_RNA) where: Base-Base interactions energy: -455.623 where: short stacking energy: -182.751 Base-Backbone interact. energy: -0.876 local terms energy: -183.440814 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -53.908 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -623.616744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.616744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.616744 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -197.678 Base-Backbone interact. energy: -0.348 local terms energy: -190.228425 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -54.053 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -605.462361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.462361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462361 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -187.694 Base-Backbone interact. energy: -1.408 local terms energy: -186.284711 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -584.372840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372840 (E_RNA) where: Base-Base interactions energy: -398.008 where: short stacking energy: -179.329 Base-Backbone interact. energy: -1.112 local terms energy: -185.252946 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -442.551463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.551463 (E_RNA) where: Base-Base interactions energy: -300.598 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.118 local terms energy: -141.834620 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.870 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: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -483.321155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.321155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.321155 (E_RNA) where: Base-Base interactions energy: -333.023 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.839 local terms energy: -149.458953 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -18.794 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -283.658176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.658176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.658176 (E_RNA) where: Base-Base interactions energy: -157.067 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.604 local terms energy: -125.987349 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -14.037 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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -289.120376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.120376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.120376 (E_RNA) where: Base-Base interactions energy: -166.176 where: short stacking energy: -89.542 Base-Backbone interact. energy: 1.362 local terms energy: -124.306358 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -268.156822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.156822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.156822 (E_RNA) where: Base-Base interactions energy: -159.335 where: short stacking energy: -86.067 Base-Backbone interact. energy: 0.830 local terms energy: -109.651405 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -4.082 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: 33 Temperature: 0.900000 Total energy: -645.588005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.588005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.588005 (E_RNA) where: Base-Base interactions energy: -448.677 where: short stacking energy: -190.527 Base-Backbone interact. energy: -1.053 local terms energy: -195.857837 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -642.748894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.748894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.748894 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -179.426 Base-Backbone interact. energy: -1.284 local terms energy: -205.864743 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -654.477740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.477740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.477740 (E_RNA) where: Base-Base interactions energy: -461.577 where: short stacking energy: -189.585 Base-Backbone interact. energy: -0.315 local terms energy: -192.585342 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -594.030766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030766 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -180.251 Base-Backbone interact. energy: -0.621 local terms energy: -184.327496 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -570.318938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318938 (E_RNA) where: Base-Base interactions energy: -395.845 where: short stacking energy: -177.735 Base-Backbone interact. energy: -0.923 local terms energy: -173.550523 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -523.130499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.130499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.130499 (E_RNA) where: Base-Base interactions energy: -353.975 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.447 local terms energy: -168.707851 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -455.325634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.325634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.325634 (E_RNA) where: Base-Base interactions energy: -302.564 where: short stacking energy: -136.653 Base-Backbone interact. energy: 1.136 local terms energy: -153.897951 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -23.808 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -261.901430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.901430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.901430 (E_RNA) where: Base-Base interactions energy: -147.255 where: short stacking energy: -74.615 Base-Backbone interact. energy: 0.918 local terms energy: -115.563664 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -3.366 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -276.113814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.113814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.113814 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -89.486 Base-Backbone interact. energy: -0.515 local terms energy: -122.425918 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -262.544422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.544422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.544422 (E_RNA) where: Base-Base interactions energy: -133.844 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.300 local terms energy: -128.399666 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -664.819009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.819009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.819009 (E_RNA) where: Base-Base interactions energy: -456.751 where: short stacking energy: -205.932 Base-Backbone interact. energy: -0.566 local terms energy: -207.501539 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -639.897522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.897522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.897522 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -178.799 Base-Backbone interact. energy: -2.784 local terms energy: -196.165843 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -672.998851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.998851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.998851 (E_RNA) where: Base-Base interactions energy: -475.151 where: short stacking energy: -207.463 Base-Backbone interact. energy: -1.137 local terms energy: -196.711467 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -611.882984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.882984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882984 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -177.319 Base-Backbone interact. energy: -1.772 local terms energy: -178.879546 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -571.253023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.253023 (E_RNA) where: Base-Base interactions energy: -379.396 where: short stacking energy: -179.082 Base-Backbone interact. energy: -1.353 local terms energy: -190.504401 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -508.268592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.268592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.268592 (E_RNA) where: Base-Base interactions energy: -348.512 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.185 local terms energy: -159.571896 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -481.381796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.381796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381796 (E_RNA) where: Base-Base interactions energy: -333.130 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.452 local terms energy: -147.800098 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.188 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -311.024769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.024769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.024769 (E_RNA) where: Base-Base interactions energy: -179.434 where: short stacking energy: -85.464 Base-Backbone interact. energy: 1.670 local terms energy: -133.260943 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -293.126128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.126128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.126128 (E_RNA) where: Base-Base interactions energy: -182.625 where: short stacking energy: -94.905 Base-Backbone interact. energy: 0.857 local terms energy: -111.358533 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -255.384974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.384974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.384974 (E_RNA) where: Base-Base interactions energy: -125.471 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.102 local terms energy: -129.812505 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -654.530521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.530521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.530521 (E_RNA) where: Base-Base interactions energy: -453.949 where: short stacking energy: -211.615 Base-Backbone interact. energy: -0.208 local terms energy: -200.373876 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -657.880981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.880981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.880981 (E_RNA) where: Base-Base interactions energy: -456.859 where: short stacking energy: -189.690 Base-Backbone interact. energy: -1.337 local terms energy: -199.684360 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -667.103034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.103034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.103034 (E_RNA) where: Base-Base interactions energy: -466.745 where: short stacking energy: -217.473 Base-Backbone interact. energy: -0.863 local terms energy: -199.494681 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -566.710612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710612 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.453 local terms energy: -175.783271 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -45.959 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -589.504329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504329 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -188.395 Base-Backbone interact. energy: -0.130 local terms energy: -186.318123 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -551.071986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.071986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071986 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -173.767 Base-Backbone interact. energy: 2.781 local terms energy: -180.027278 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -45.643 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: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -496.385358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385358 (E_RNA) where: Base-Base interactions energy: -334.030 where: short stacking energy: -166.231 Base-Backbone interact. energy: -1.179 local terms energy: -161.176003 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -298.918782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.918782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.918782 (E_RNA) where: Base-Base interactions energy: -181.191 where: short stacking energy: -88.736 Base-Backbone interact. energy: 1.977 local terms energy: -119.704593 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -6.651 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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -319.078867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.078867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.078867 (E_RNA) where: Base-Base interactions energy: -199.708 where: short stacking energy: -103.229 Base-Backbone interact. energy: -1.788 local terms energy: -117.583261 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -243.556117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.556117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.556117 (E_RNA) where: Base-Base interactions energy: -130.464 where: short stacking energy: -74.592 Base-Backbone interact. energy: -1.323 local terms energy: -111.769186 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -663.430115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.430115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.430115 (E_RNA) where: Base-Base interactions energy: -459.456 where: short stacking energy: -187.314 Base-Backbone interact. energy: -1.444 local terms energy: -202.530516 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -51.643 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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -653.175660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.175660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.175660 (E_RNA) where: Base-Base interactions energy: -460.146 where: short stacking energy: -194.009 Base-Backbone interact. energy: -0.355 local terms energy: -192.674491 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -655.207188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.207188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.207188 (E_RNA) where: Base-Base interactions energy: -466.034 where: short stacking energy: -206.485 Base-Backbone interact. energy: -0.144 local terms energy: -189.028603 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -57.244 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: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -592.680925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680925 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.585 local terms energy: -177.718252 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -50.003 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: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -575.648187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648187 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -177.859 Base-Backbone interact. energy: 0.179 local terms energy: -186.992066 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -541.487967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.487967 (E_RNA) where: Base-Base interactions energy: -374.575 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.745 local terms energy: -166.167610 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -40.184 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -469.599184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.599184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.599184 (E_RNA) where: Base-Base interactions energy: -298.127 where: short stacking energy: -128.152 Base-Backbone interact. energy: -1.409 local terms energy: -170.063404 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -42.326 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -350.728483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.728483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.728483 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -88.714 Base-Backbone interact. energy: -0.668 local terms energy: -122.363609 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -305.024788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.024788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.024788 (E_RNA) where: Base-Base interactions energy: -187.041 where: short stacking energy: -93.465 Base-Backbone interact. energy: 0.620 local terms energy: -118.603392 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -244.120311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.120311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.120311 (E_RNA) where: Base-Base interactions energy: -119.060 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.821 local terms energy: -124.238758 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -657.884140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.884140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.884140 (E_RNA) where: Base-Base interactions energy: -456.515 where: short stacking energy: -185.160 Base-Backbone interact. energy: -0.624 local terms energy: -200.744778 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -662.974171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.974171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.974171 (E_RNA) where: Base-Base interactions energy: -457.117 where: short stacking energy: -205.608 Base-Backbone interact. energy: -0.058 local terms energy: -205.798879 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -55.375 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -630.060754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.060754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.060754 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -186.151 Base-Backbone interact. energy: -0.157 local terms energy: -197.832183 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -614.589940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.589940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.589940 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -178.768 Base-Backbone interact. energy: 1.525 local terms energy: -185.962493 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -604.914038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914038 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -191.619 Base-Backbone interact. energy: -1.648 local terms energy: -182.761031 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -512.722562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.722562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.722562 (E_RNA) where: Base-Base interactions energy: -335.614 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.320 local terms energy: -176.788343 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -460.433441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.433441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.433441 (E_RNA) where: Base-Base interactions energy: -306.109 where: short stacking energy: -129.387 Base-Backbone interact. energy: 0.507 local terms energy: -154.831656 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -380.245939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.245939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.245939 (E_RNA) where: Base-Base interactions energy: -252.495 where: short stacking energy: -116.178 Base-Backbone interact. energy: -0.539 local terms energy: -127.212331 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -304.392602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.392602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.392602 (E_RNA) where: Base-Base interactions energy: -172.997 where: short stacking energy: -75.019 Base-Backbone interact. energy: -1.200 local terms energy: -130.195146 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -15.448 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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -247.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.747225 (E_RNA) where: Base-Base interactions energy: -142.411 where: short stacking energy: -76.978 Base-Backbone interact. energy: 0.111 local terms energy: -105.447432 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -675.336282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.336282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.336282 (E_RNA) where: Base-Base interactions energy: -466.907 where: short stacking energy: -214.113 Base-Backbone interact. energy: -0.131 local terms energy: -208.298425 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -632.832474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.832474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.832474 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -179.209 Base-Backbone interact. energy: -0.455 local terms energy: -197.003452 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -642.967158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.967158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.967158 (E_RNA) where: Base-Base interactions energy: -452.907 where: short stacking energy: -189.559 Base-Backbone interact. energy: -1.687 local terms energy: -188.373216 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -593.623713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623713 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -163.320 Base-Backbone interact. energy: -1.313 local terms energy: -179.610003 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -44.089 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -564.454078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454078 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -180.108 Base-Backbone interact. energy: -2.402 local terms energy: -162.655089 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -501.056437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.056437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.056437 (E_RNA) where: Base-Base interactions energy: -335.182 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.338 local terms energy: -165.535730 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.020 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -426.326482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.326482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.326482 (E_RNA) where: Base-Base interactions energy: -268.358 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.755 local terms energy: -157.213425 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -383.935405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.935405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.935405 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.766 local terms energy: -139.307631 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -23.052 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -284.809136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.809136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.809136 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -73.232 Base-Backbone interact. energy: -0.424 local terms energy: -121.903714 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -9.173 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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -242.682824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.682824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.682824 (E_RNA) where: Base-Base interactions energy: -131.826 where: short stacking energy: -74.605 Base-Backbone interact. energy: 1.944 local terms energy: -112.800552 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -679.207826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.207826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.207826 (E_RNA) where: Base-Base interactions energy: -473.472 where: short stacking energy: -206.558 Base-Backbone interact. energy: 0.200 local terms energy: -205.936686 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -58.312 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -648.541408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.541408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.541408 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -204.884 Base-Backbone interact. energy: -0.307 local terms energy: -204.534570 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -59.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -627.524654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.524654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.524654 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -184.742 Base-Backbone interact. energy: -1.716 local terms energy: -183.368327 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.867 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: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -610.682549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.682549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682549 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.292 local terms energy: -177.840518 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -46.781 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -583.616593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616593 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -173.141 Base-Backbone interact. energy: -1.569 local terms energy: -179.399545 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -523.996976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.996976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.996976 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -170.408 Base-Backbone interact. energy: -2.132 local terms energy: -150.873924 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -439.269619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.269619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.269619 (E_RNA) where: Base-Base interactions energy: -280.497 where: short stacking energy: -122.572 Base-Backbone interact. energy: 1.269 local terms energy: -160.041951 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -27.924 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: 39 Temperature: 1.250000 Total energy: -355.222654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.222654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.222654 (E_RNA) where: Base-Base interactions energy: -218.612 where: short stacking energy: -105.456 Base-Backbone interact. energy: -1.926 local terms energy: -134.683892 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -19.061 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: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -231.367450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.367450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.367450 (E_RNA) where: Base-Base interactions energy: -107.393 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.284 local terms energy: -123.690234 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -10.633 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -258.938419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.938419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.938419 (E_RNA) where: Base-Base interactions energy: -138.547 where: short stacking energy: -80.235 Base-Backbone interact. energy: 0.561 local terms energy: -120.952957 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -11.114 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -681.815726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.815726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.815726 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -208.542 Base-Backbone interact. energy: 0.312 local terms energy: -202.997676 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -53.997 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -640.555069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.555069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.555069 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -185.556 Base-Backbone interact. energy: -0.491 local terms energy: -204.460765 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -619.006295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.006295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.006295 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.639 local terms energy: -185.715873 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -607.507906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507906 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.781 local terms energy: -184.879749 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -575.499367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499367 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -173.059 Base-Backbone interact. energy: -1.702 local terms energy: -166.429019 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -517.364469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.364469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.364469 (E_RNA) where: Base-Base interactions energy: -340.145 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.066 local terms energy: -177.153202 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -453.973473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.973473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.973473 (E_RNA) where: Base-Base interactions energy: -306.281 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.702 local terms energy: -146.989967 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -29.793 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -367.520161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.520161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.520161 (E_RNA) where: Base-Base interactions energy: -235.956 where: short stacking energy: -122.426 Base-Backbone interact. energy: 1.027 local terms energy: -132.591386 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -300.032780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.032780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.032780 (E_RNA) where: Base-Base interactions energy: -189.948 where: short stacking energy: -102.171 Base-Backbone interact. energy: -1.123 local terms energy: -108.961292 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -197.853010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.853010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853010 (E_RNA) where: Base-Base interactions energy: -82.440 where: short stacking energy: -51.982 Base-Backbone interact. energy: -0.394 local terms energy: -115.019367 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -673.943955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.943955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.943955 (E_RNA) where: Base-Base interactions energy: -470.983 where: short stacking energy: -210.500 Base-Backbone interact. energy: -0.349 local terms energy: -202.612124 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -635.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.824464 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -188.398 Base-Backbone interact. energy: -1.762 local terms energy: -185.393746 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -633.532117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.532117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.532117 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -191.849 Base-Backbone interact. energy: -1.832 local terms energy: -189.903347 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -52.337 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -616.671350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.671350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.671350 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -192.860 Base-Backbone interact. energy: -1.417 local terms energy: -184.940936 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -579.011905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011905 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -190.264 Base-Backbone interact. energy: -0.948 local terms energy: -178.580156 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -53.539 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -562.496544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.496544 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -163.409 Base-Backbone interact. energy: 0.075 local terms energy: -171.826021 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -456.303235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.303235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.303235 (E_RNA) where: Base-Base interactions energy: -278.652 where: short stacking energy: -125.979 Base-Backbone interact. energy: -4.504 local terms energy: -173.147103 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -28.150 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -284.448011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.448011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.448011 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -96.619 Base-Backbone interact. energy: 1.050 local terms energy: -115.749722 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -390.140029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140029 (E_RNA) where: Base-Base interactions energy: -253.747 where: short stacking energy: -114.558 Base-Backbone interact. energy: 1.108 local terms energy: -137.501075 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -176.542315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.542315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.542315 (E_RNA) where: Base-Base interactions energy: -69.484 where: short stacking energy: -50.042 Base-Backbone interact. energy: 2.520 local terms energy: -109.578865 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -686.021942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.021942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.021942 (E_RNA) where: Base-Base interactions energy: -479.916 where: short stacking energy: -200.688 Base-Backbone interact. energy: -1.047 local terms energy: -205.059155 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -637.523965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.523965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.523965 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -179.702 Base-Backbone interact. energy: -1.366 local terms energy: -191.222104 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -53.573 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -652.152569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.152569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.152569 (E_RNA) where: Base-Base interactions energy: -457.635 where: short stacking energy: -208.743 Base-Backbone interact. energy: -0.418 local terms energy: -194.099793 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -59.216 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -617.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.813722 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -183.211 Base-Backbone interact. energy: -0.633 local terms energy: -183.888519 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -573.420692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420692 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.157 local terms energy: -177.255979 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.539 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -546.308240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308240 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -162.266 Base-Backbone interact. energy: -2.851 local terms energy: -175.894719 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -430.854825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.854825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.854825 (E_RNA) where: Base-Base interactions energy: -286.001 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.581 local terms energy: -144.272761 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -303.236753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.236753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.236753 (E_RNA) where: Base-Base interactions energy: -171.527 where: short stacking energy: -112.232 Base-Backbone interact. energy: 0.473 local terms energy: -132.182852 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -24.692 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -433.955976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.955976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.955976 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.396 local terms energy: -130.863948 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -217.369819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.369819 (E_RNA) where: Base-Base interactions energy: -103.571 where: short stacking energy: -72.417 Base-Backbone interact. energy: -1.504 local terms energy: -112.294734 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -6.935 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -685.343363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.343363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.343363 (E_RNA) where: Base-Base interactions energy: -472.373 where: short stacking energy: -214.068 Base-Backbone interact. energy: -0.771 local terms energy: -212.199622 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -649.399837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.399837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.399837 (E_RNA) where: Base-Base interactions energy: -464.592 where: short stacking energy: -209.855 Base-Backbone interact. energy: -0.942 local terms energy: -183.866782 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -610.422586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.422586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.422586 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -178.293 Base-Backbone interact. energy: -1.524 local terms energy: -176.677413 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -44.923 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -617.305115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.305115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.305115 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -177.930 Base-Backbone interact. energy: -0.329 local terms energy: -194.187066 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -51.100 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: 43 Temperature: 1.100000 Total energy: -571.167609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.167609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.167609 (E_RNA) where: Base-Base interactions energy: -379.254 where: short stacking energy: -171.559 Base-Backbone interact. energy: 0.203 local terms energy: -192.116882 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -531.028126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.028126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028126 (E_RNA) where: Base-Base interactions energy: -371.290 where: short stacking energy: -160.492 Base-Backbone interact. energy: -1.610 local terms energy: -158.128878 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -440.466886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.466886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.466886 (E_RNA) where: Base-Base interactions energy: -285.646 where: short stacking energy: -120.382 Base-Backbone interact. energy: 2.164 local terms energy: -156.984530 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -432.086808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.086808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.086808 (E_RNA) where: Base-Base interactions energy: -289.334 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.915 local terms energy: -141.838118 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -37.180 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -295.528155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.528155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.528155 (E_RNA) where: Base-Base interactions energy: -152.223 where: short stacking energy: -86.960 Base-Backbone interact. energy: -0.471 local terms energy: -142.834067 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -28.282 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -183.482313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.482313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.482313 (E_RNA) where: Base-Base interactions energy: -72.274 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.103 local terms energy: -111.105251 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -2.488 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -686.513587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.513587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.513587 (E_RNA) where: Base-Base interactions energy: -483.289 where: short stacking energy: -207.456 Base-Backbone interact. energy: 0.239 local terms energy: -203.463595 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -677.511991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.511991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.511991 (E_RNA) where: Base-Base interactions energy: -476.365 where: short stacking energy: -215.586 Base-Backbone interact. energy: 1.208 local terms energy: -202.355040 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -61.450 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -614.942611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.942611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.942611 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -182.709 Base-Backbone interact. energy: -0.176 local terms energy: -187.347265 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -610.813184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.813184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.813184 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -178.304 Base-Backbone interact. energy: -0.088 local terms energy: -197.413900 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -618.252130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.252130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252130 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -200.519 Base-Backbone interact. energy: -0.332 local terms energy: -178.539714 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -562.391470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.391470 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -173.852 Base-Backbone interact. energy: -1.248 local terms energy: -176.665630 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.893 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: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -520.046204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.046204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.046204 (E_RNA) where: Base-Base interactions energy: -356.302 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.193 local terms energy: -163.551828 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -36.599 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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -417.040928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.040928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.040928 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.333 local terms energy: -143.296624 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -21.790 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: 44 Temperature: 1.300000 Total energy: -286.637922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.637922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.637922 (E_RNA) where: Base-Base interactions energy: -156.083 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.431 local terms energy: -130.123486 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -203.609756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.609756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.609756 (E_RNA) where: Base-Base interactions energy: -95.668 where: short stacking energy: -79.906 Base-Backbone interact. energy: 1.058 local terms energy: -108.999221 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -682.046483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.046483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.046483 (E_RNA) where: Base-Base interactions energy: -487.376 where: short stacking energy: -196.831 Base-Backbone interact. energy: -0.079 local terms energy: -194.590740 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -56.465 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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -679.051777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.051777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.051777 (E_RNA) where: Base-Base interactions energy: -471.914 where: short stacking energy: -211.232 Base-Backbone interact. energy: -0.448 local terms energy: -206.689507 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -618.583298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.583298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.583298 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -193.052 Base-Backbone interact. energy: -0.013 local terms energy: -185.492791 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -52.412 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: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -597.961791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.961791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.961791 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.001 local terms energy: -176.872395 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -632.282456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.282456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.282456 (E_RNA) where: Base-Base interactions energy: -455.030 where: short stacking energy: -189.616 Base-Backbone interact. energy: 0.055 local terms energy: -177.307072 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -47.639 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: 45 Temperature: 1.150000 Total energy: -508.002218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.002218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002218 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -152.445 Base-Backbone interact. energy: -1.446 local terms energy: -155.663165 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -15.609 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -525.969951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.969951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.969951 (E_RNA) where: Base-Base interactions energy: -364.705 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.332 local terms energy: -160.933084 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -396.069587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.069587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.069587 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.466 local terms energy: -132.854708 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -308.191799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.191799 (E_RNA) where: Base-Base interactions energy: -178.311 where: short stacking energy: -96.262 Base-Backbone interact. energy: 0.171 local terms energy: -130.051024 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -198.419439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.419439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.419439 (E_RNA) where: Base-Base interactions energy: -93.229 where: short stacking energy: -62.708 Base-Backbone interact. energy: -0.644 local terms energy: -104.545766 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: 2.793 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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -684.137343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.137343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.137343 (E_RNA) where: Base-Base interactions energy: -483.193 where: short stacking energy: -227.191 Base-Backbone interact. energy: -1.796 local terms energy: -199.148400 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -65.268 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -684.187311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.187311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.187311 (E_RNA) where: Base-Base interactions energy: -479.719 where: short stacking energy: -205.622 Base-Backbone interact. energy: -0.460 local terms energy: -204.008292 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -55.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -616.011191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.011191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.011191 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -180.140 Base-Backbone interact. energy: -0.356 local terms energy: -186.155814 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -606.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463872 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -184.871 Base-Backbone interact. energy: -1.139 local terms energy: -179.575774 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -634.588805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.588805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.588805 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.669 local terms energy: -194.206267 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -51.544 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: 46 Temperature: 1.150000 Total energy: -472.368535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.368535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.368535 (E_RNA) where: Base-Base interactions energy: -307.923 where: short stacking energy: -144.791 Base-Backbone interact. energy: 1.061 local terms energy: -165.506135 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -533.992717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.992717 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.935 local terms energy: -171.550991 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.601 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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -397.277979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.277979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.277979 (E_RNA) where: Base-Base interactions energy: -253.881 where: short stacking energy: -109.119 Base-Backbone interact. energy: -1.843 local terms energy: -141.554134 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -339.465689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.465689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.465689 (E_RNA) where: Base-Base interactions energy: -217.504 where: short stacking energy: -97.128 Base-Backbone interact. energy: -0.180 local terms energy: -121.781561 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -174.556165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.556165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.556165 (E_RNA) where: Base-Base interactions energy: -61.775 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.781 local terms energy: -112.000321 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -675.071633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.071633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.071633 (E_RNA) where: Base-Base interactions energy: -468.487 where: short stacking energy: -205.778 Base-Backbone interact. energy: -0.946 local terms energy: -205.638711 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -60.681 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -673.906764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.906764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.906764 (E_RNA) where: Base-Base interactions energy: -466.267 where: short stacking energy: -196.883 Base-Backbone interact. energy: -0.052 local terms energy: -207.588366 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -55.087 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -624.835224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.835224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.835224 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -186.010 Base-Backbone interact. energy: -1.117 local terms energy: -186.311495 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -52.702 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: 47 Temperature: 1.050000 Total energy: -654.575074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.575074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.575074 (E_RNA) where: Base-Base interactions energy: -461.162 where: short stacking energy: -183.621 Base-Backbone interact. energy: -0.875 local terms energy: -192.538752 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -592.183281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183281 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -174.642 Base-Backbone interact. energy: -1.039 local terms energy: -186.041759 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -47.031 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -570.257979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257979 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.905 local terms energy: -169.390563 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -469.958611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.958611 (E_RNA) where: Base-Base interactions energy: -319.717 where: short stacking energy: -141.102 Base-Backbone interact. energy: -2.037 local terms energy: -148.204936 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -438.323634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.323634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.323634 (E_RNA) where: Base-Base interactions energy: -302.761 where: short stacking energy: -124.856 Base-Backbone interact. energy: -1.270 local terms energy: -134.292373 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -355.712977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.712977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.712977 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -111.591 Base-Backbone interact. energy: -1.302 local terms energy: -127.831531 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -12.741 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -193.851394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.851394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.851394 (E_RNA) where: Base-Base interactions energy: -84.561 where: short stacking energy: -63.472 Base-Backbone interact. energy: -1.751 local terms energy: -107.539951 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -690.972153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.972153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.972153 (E_RNA) where: Base-Base interactions energy: -480.748 where: short stacking energy: -213.709 Base-Backbone interact. energy: -0.665 local terms energy: -209.558638 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -59.188 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -674.651484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.651484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.651484 (E_RNA) where: Base-Base interactions energy: -479.472 where: short stacking energy: -215.954 Base-Backbone interact. energy: -1.656 local terms energy: -193.523549 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -54.612 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -666.003300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.003300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.003300 (E_RNA) where: Base-Base interactions energy: -471.050 where: short stacking energy: -197.095 Base-Backbone interact. energy: -2.392 local terms energy: -192.562009 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -610.764435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.764435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764435 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -188.857 Base-Backbone interact. energy: -0.479 local terms energy: -175.750824 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -54.088 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -618.005097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.005097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.005097 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -202.235 Base-Backbone interact. energy: -0.740 local terms energy: -182.074356 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -546.040119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.040119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.040119 (E_RNA) where: Base-Base interactions energy: -380.646 where: short stacking energy: -180.993 Base-Backbone interact. energy: -0.880 local terms energy: -164.514217 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -433.451475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.451475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.451475 (E_RNA) where: Base-Base interactions energy: -292.120 where: short stacking energy: -135.025 Base-Backbone interact. energy: 0.441 local terms energy: -141.772889 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -446.105944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.105944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.105944 (E_RNA) where: Base-Base interactions energy: -309.927 where: short stacking energy: -136.518 Base-Backbone interact. energy: 3.097 local terms energy: -139.275391 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -352.057901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.057901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.057901 (E_RNA) where: Base-Base interactions energy: -232.147 where: short stacking energy: -90.316 Base-Backbone interact. energy: -0.273 local terms energy: -119.637331 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -182.181916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.181916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.181916 (E_RNA) where: Base-Base interactions energy: -69.538 where: short stacking energy: -64.823 Base-Backbone interact. energy: 1.630 local terms energy: -114.273906 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: 4.100 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -693.588533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.588533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.588533 (E_RNA) where: Base-Base interactions energy: -488.008 where: short stacking energy: -203.196 Base-Backbone interact. energy: -0.101 local terms energy: -205.479468 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -661.881121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.881121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.881121 (E_RNA) where: Base-Base interactions energy: -457.089 where: short stacking energy: -206.516 Base-Backbone interact. energy: -0.273 local terms energy: -204.519239 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -660.979767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.979767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.979767 (E_RNA) where: Base-Base interactions energy: -476.412 where: short stacking energy: -190.626 Base-Backbone interact. energy: 0.197 local terms energy: -184.764171 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -612.692653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.692653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.692653 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -190.367 Base-Backbone interact. energy: -0.676 local terms energy: -176.119591 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -53.429 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -596.186285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.186285 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -182.084 Base-Backbone interact. energy: -2.186 local terms energy: -177.704640 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.441 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -543.253503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.253503 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -172.488 Base-Backbone interact. energy: 0.571 local terms energy: -179.086498 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -441.823950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823950 (E_RNA) where: Base-Base interactions energy: -280.014 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.256 local terms energy: -161.554221 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -31.612 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -439.723705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.723705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.723705 (E_RNA) where: Base-Base interactions energy: -291.904 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.173 local terms energy: -147.647181 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -360.172042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.172042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.172042 (E_RNA) where: Base-Base interactions energy: -233.457 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.303 local terms energy: -126.411620 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.304 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: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -189.708904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.708904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.708904 (E_RNA) where: Base-Base interactions energy: -87.949 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.800 local terms energy: -100.960323 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -687.194829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.194829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.194829 (E_RNA) where: Base-Base interactions energy: -475.702 where: short stacking energy: -211.732 Base-Backbone interact. energy: 0.101 local terms energy: -211.593906 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -672.786938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.786938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.786938 (E_RNA) where: Base-Base interactions energy: -460.225 where: short stacking energy: -205.131 Base-Backbone interact. energy: -0.944 local terms energy: -211.617751 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -62.081 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -661.936394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.936394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.936394 (E_RNA) where: Base-Base interactions energy: -480.316 where: short stacking energy: -191.146 Base-Backbone interact. energy: 0.929 local terms energy: -182.548945 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -598.816839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816839 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -181.028 Base-Backbone interact. energy: -0.946 local terms energy: -182.876257 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -586.192290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192290 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -183.690 Base-Backbone interact. energy: -0.519 local terms energy: -182.116360 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.429 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -529.728092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.728092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728092 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.333 local terms energy: -190.458770 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -449.733809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.733809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.733809 (E_RNA) where: Base-Base interactions energy: -298.068 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.475 local terms energy: -151.191216 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -28.444 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -457.672344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.672344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.672344 (E_RNA) where: Base-Base interactions energy: -328.254 where: short stacking energy: -132.314 Base-Backbone interact. energy: -2.312 local terms energy: -127.106763 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -21.411 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -313.134705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.134705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134705 (E_RNA) where: Base-Base interactions energy: -190.008 where: short stacking energy: -102.207 Base-Backbone interact. energy: 0.890 local terms energy: -124.016270 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -191.301684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.301684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.301684 (E_RNA) where: Base-Base interactions energy: -66.673 where: short stacking energy: -55.966 Base-Backbone interact. energy: -0.726 local terms energy: -123.902762 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -695.792985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.792985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.792985 (E_RNA) where: Base-Base interactions energy: -485.076 where: short stacking energy: -206.797 Base-Backbone interact. energy: -0.131 local terms energy: -210.585996 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -667.803970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.803970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.803970 (E_RNA) where: Base-Base interactions energy: -467.202 where: short stacking energy: -204.581 Base-Backbone interact. energy: -1.297 local terms energy: -199.305692 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -668.870003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.870003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.870003 (E_RNA) where: Base-Base interactions energy: -477.067 where: short stacking energy: -194.751 Base-Backbone interact. energy: -0.462 local terms energy: -191.341367 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -609.362384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.362384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.362384 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -191.651 Base-Backbone interact. energy: -0.029 local terms energy: -193.947578 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -51.231 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: 51 Temperature: 1.100000 Total energy: -593.467587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.467587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467587 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -185.971 Base-Backbone interact. energy: -0.381 local terms energy: -187.983092 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -578.321929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.321929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321929 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.147 local terms energy: -173.650002 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -464.212428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.212428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212428 (E_RNA) where: Base-Base interactions energy: -300.943 where: short stacking energy: -149.635 Base-Backbone interact. energy: 0.672 local terms energy: -163.941700 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -469.377012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.377012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377012 (E_RNA) where: Base-Base interactions energy: -309.272 where: short stacking energy: -128.578 Base-Backbone interact. energy: 0.587 local terms energy: -160.692259 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.461 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -317.035349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.035349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.035349 (E_RNA) where: Base-Base interactions energy: -211.136 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.530 local terms energy: -105.369516 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -7.377 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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -182.723872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.723872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.723872 (E_RNA) where: Base-Base interactions energy: -80.634 where: short stacking energy: -63.723 Base-Backbone interact. energy: -0.394 local terms energy: -101.695704 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -662.529470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.529470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.529470 (E_RNA) where: Base-Base interactions energy: -457.808 where: short stacking energy: -208.099 Base-Backbone interact. energy: -1.431 local terms energy: -203.290553 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -691.766490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.766490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.766490 (E_RNA) where: Base-Base interactions energy: -474.794 where: short stacking energy: -207.280 Base-Backbone interact. energy: -0.429 local terms energy: -216.543731 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -671.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.477966 (E_RNA) where: Base-Base interactions energy: -472.665 where: short stacking energy: -184.059 Base-Backbone interact. energy: -0.239 local terms energy: -198.574887 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -625.902484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.902484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.902484 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -197.492 Base-Backbone interact. energy: -1.305 local terms energy: -186.368089 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -590.477336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.477336 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -181.421 Base-Backbone interact. energy: -0.382 local terms energy: -185.951543 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -568.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.957005 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -174.323 Base-Backbone interact. energy: 0.404 local terms energy: -178.968868 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.167 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -499.472816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472816 (E_RNA) where: Base-Base interactions energy: -337.126 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.725 local terms energy: -161.622266 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -440.892460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.892460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.892460 (E_RNA) where: Base-Base interactions energy: -285.396 where: short stacking energy: -136.693 Base-Backbone interact. energy: 0.807 local terms energy: -156.304043 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -327.126308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.126308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.126308 (E_RNA) where: Base-Base interactions energy: -199.454 where: short stacking energy: -102.246 Base-Backbone interact. energy: 1.194 local terms energy: -128.866214 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -194.371474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.371474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.371474 (E_RNA) where: Base-Base interactions energy: -83.891 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.835 local terms energy: -109.645420 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -0.446 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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -673.132912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.132912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.132912 (E_RNA) where: Base-Base interactions energy: -466.332 where: short stacking energy: -201.172 Base-Backbone interact. energy: -0.418 local terms energy: -206.383683 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -670.904017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.904017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.904017 (E_RNA) where: Base-Base interactions energy: -478.277 where: short stacking energy: -202.457 Base-Backbone interact. energy: -1.018 local terms energy: -191.609140 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -53.843 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: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -682.407891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.407891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.407891 (E_RNA) where: Base-Base interactions energy: -476.115 where: short stacking energy: -197.821 Base-Backbone interact. energy: -0.865 local terms energy: -205.427818 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -614.640970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.640970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.640970 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -193.909 Base-Backbone interact. energy: -0.258 local terms energy: -181.672657 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -557.196991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.196991 (E_RNA) where: Base-Base interactions energy: -386.291 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.538 local terms energy: -170.367751 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -537.761749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761749 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -178.372 Base-Backbone interact. energy: -0.575 local terms energy: -157.697446 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -524.773705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.773705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773705 (E_RNA) where: Base-Base interactions energy: -371.336 where: short stacking energy: -149.607 Base-Backbone interact. energy: 1.992 local terms energy: -155.429983 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -14.084 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: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -393.131413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.131413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.131413 (E_RNA) where: Base-Base interactions energy: -262.508 where: short stacking energy: -133.605 Base-Backbone interact. energy: 1.024 local terms energy: -131.646930 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -316.821309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.821309 (E_RNA) where: Base-Base interactions energy: -198.758 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.254 local terms energy: -117.809561 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -198.521915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.521915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.521915 (E_RNA) where: Base-Base interactions energy: -91.726 where: short stacking energy: -84.165 Base-Backbone interact. energy: 0.705 local terms energy: -107.500564 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -0.496 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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -708.275397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.275397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.275397 (E_RNA) where: Base-Base interactions energy: -495.862 where: short stacking energy: -224.924 Base-Backbone interact. energy: -1.283 local terms energy: -211.130522 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -673.324395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.324395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.324395 (E_RNA) where: Base-Base interactions energy: -461.736 where: short stacking energy: -217.943 Base-Backbone interact. energy: 0.094 local terms energy: -211.682909 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -60.477 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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -614.868230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868230 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -187.490 Base-Backbone interact. energy: -0.606 local terms energy: -191.753636 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -655.404073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.404073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.404073 (E_RNA) where: Base-Base interactions energy: -467.806 where: short stacking energy: -201.154 Base-Backbone interact. energy: 1.751 local terms energy: -189.349366 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -579.077722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077722 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.575 local terms energy: -180.037617 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -537.937220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.937220 (E_RNA) where: Base-Base interactions energy: -368.967 where: short stacking energy: -176.080 Base-Backbone interact. energy: -0.481 local terms energy: -168.489163 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -45.703 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -497.906810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.906810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.906810 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -143.264 Base-Backbone interact. energy: -1.685 local terms energy: -159.752245 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -30.192 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -473.360906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.360906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.360906 (E_RNA) where: Base-Base interactions energy: -315.284 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.410 local terms energy: -157.666460 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.122 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -339.261560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.261560 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -107.448 Base-Backbone interact. energy: -1.190 local terms energy: -137.748929 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -16.320 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -223.653479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.653479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.653479 (E_RNA) where: Base-Base interactions energy: -110.908 where: short stacking energy: -61.445 Base-Backbone interact. energy: -0.938 local terms energy: -111.807384 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -693.189806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.189806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.189806 (E_RNA) where: Base-Base interactions energy: -496.392 where: short stacking energy: -210.135 Base-Backbone interact. energy: -0.390 local terms energy: -196.407844 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -58.807 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: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -653.296924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.296924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.296924 (E_RNA) where: Base-Base interactions energy: -452.203 where: short stacking energy: -211.637 Base-Backbone interact. energy: -0.427 local terms energy: -200.666614 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -608.577409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577409 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -175.512 Base-Backbone interact. energy: -0.193 local terms energy: -194.203369 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -47.734 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: 55 Temperature: 1.050000 Total energy: -646.956778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.956778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.956778 (E_RNA) where: Base-Base interactions energy: -466.131 where: short stacking energy: -192.530 Base-Backbone interact. energy: -1.546 local terms energy: -179.280074 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -573.912048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912048 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -184.118 Base-Backbone interact. energy: -1.107 local terms energy: -172.433496 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -56.382 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -526.521623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521623 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.335 local terms energy: -157.942873 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -28.863 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -489.438421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.438421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.438421 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -146.133 Base-Backbone interact. energy: 1.014 local terms energy: -155.292720 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -459.093313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.093313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.093313 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.916 local terms energy: -148.592412 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -320.302004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.302004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.302004 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -92.134 Base-Backbone interact. energy: 0.359 local terms energy: -126.221336 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -185.940320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.940320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.940320 (E_RNA) where: Base-Base interactions energy: -75.564 where: short stacking energy: -51.440 Base-Backbone interact. energy: -0.881 local terms energy: -109.495565 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -2.690 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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -663.786573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.786573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.786573 (E_RNA) where: Base-Base interactions energy: -461.177 where: short stacking energy: -204.047 Base-Backbone interact. energy: -1.424 local terms energy: -201.185475 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -664.751526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.751526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.751526 (E_RNA) where: Base-Base interactions energy: -467.597 where: short stacking energy: -200.548 Base-Backbone interact. energy: -0.472 local terms energy: -196.682384 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -58.276 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -667.545706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.545706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.545706 (E_RNA) where: Base-Base interactions energy: -477.261 where: short stacking energy: -195.844 Base-Backbone interact. energy: -0.442 local terms energy: -189.842681 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.251 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -597.980608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.980608 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -173.191 Base-Backbone interact. energy: 0.153 local terms energy: -180.189736 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -590.462745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462745 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -191.081 Base-Backbone interact. energy: -0.727 local terms energy: -182.014524 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.537 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -538.761320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761320 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.445 local terms energy: -156.032704 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -19.081 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -497.887563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.887563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887563 (E_RNA) where: Base-Base interactions energy: -361.653 where: short stacking energy: -162.196 Base-Backbone interact. energy: 0.498 local terms energy: -136.732293 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -460.354337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.354337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.354337 (E_RNA) where: Base-Base interactions energy: -297.022 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.381 local terms energy: -162.951452 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -340.063350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.063350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.063350 (E_RNA) where: Base-Base interactions energy: -192.642 where: short stacking energy: -93.799 Base-Backbone interact. energy: -0.150 local terms energy: -147.270619 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -184.172006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.172006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.172006 (E_RNA) where: Base-Base interactions energy: -85.602 where: short stacking energy: -52.141 Base-Backbone interact. energy: 0.462 local terms energy: -99.032201 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: 5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -691.068487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.068487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.068487 (E_RNA) where: Base-Base interactions energy: -480.904 where: short stacking energy: -218.481 Base-Backbone interact. energy: -1.322 local terms energy: -208.842861 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -671.479541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.479541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.479541 (E_RNA) where: Base-Base interactions energy: -483.926 where: short stacking energy: -204.309 Base-Backbone interact. energy: 1.168 local terms energy: -188.721793 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -52.433 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: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -662.826767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.826767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.826767 (E_RNA) where: Base-Base interactions energy: -467.733 where: short stacking energy: -203.217 Base-Backbone interact. energy: -0.297 local terms energy: -194.796145 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -613.532909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.532909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.532909 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -184.856 Base-Backbone interact. energy: 2.648 local terms energy: -192.586045 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -587.983243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983243 (E_RNA) where: Base-Base interactions energy: -404.136 where: short stacking energy: -172.156 Base-Backbone interact. energy: -1.518 local terms energy: -182.329550 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -564.394534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394534 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -169.498 Base-Backbone interact. energy: 0.236 local terms energy: -179.328234 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -48.875 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -494.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.353289 (E_RNA) where: Base-Base interactions energy: -352.462 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.949 local terms energy: -140.941902 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -29.372 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: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -337.365339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.365339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.365339 (E_RNA) where: Base-Base interactions energy: -208.396 where: short stacking energy: -105.088 Base-Backbone interact. energy: -1.026 local terms energy: -127.943595 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -432.917366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.917366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.917366 (E_RNA) where: Base-Base interactions energy: -283.598 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.552 local terms energy: -148.766983 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -171.543062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.543062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.543062 (E_RNA) where: Base-Base interactions energy: -70.927 where: short stacking energy: -58.156 Base-Backbone interact. energy: 1.917 local terms energy: -102.533984 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: 7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -677.860919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.860919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.860919 (E_RNA) where: Base-Base interactions energy: -483.494 where: short stacking energy: -212.939 Base-Backbone interact. energy: -1.363 local terms energy: -193.003939 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -56.029 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -676.436082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.436082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.436082 (E_RNA) where: Base-Base interactions energy: -473.538 where: short stacking energy: -197.198 Base-Backbone interact. energy: -0.740 local terms energy: -202.158989 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -53.835 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -666.885932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.885932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.885932 (E_RNA) where: Base-Base interactions energy: -468.808 where: short stacking energy: -206.291 Base-Backbone interact. energy: -0.748 local terms energy: -197.329867 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -629.673528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.673528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.673528 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -188.530 Base-Backbone interact. energy: -2.154 local terms energy: -201.461895 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -598.323104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.323104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323104 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -178.789 Base-Backbone interact. energy: 0.285 local terms energy: -181.847348 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.448 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -565.951798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.951798 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.658 local terms energy: -165.535740 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -45.509 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -483.417971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.417971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.417971 (E_RNA) where: Base-Base interactions energy: -317.258 where: short stacking energy: -128.686 Base-Backbone interact. energy: -1.096 local terms energy: -165.063987 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -29.599 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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -337.506702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.506702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506702 (E_RNA) where: Base-Base interactions energy: -202.160 where: short stacking energy: -101.242 Base-Backbone interact. energy: -0.561 local terms energy: -134.785594 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -395.529748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.529748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.529748 (E_RNA) where: Base-Base interactions energy: -243.723 where: short stacking energy: -127.980 Base-Backbone interact. energy: -1.329 local terms energy: -150.477943 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -180.246566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.246566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.246566 (E_RNA) where: Base-Base interactions energy: -90.266 where: short stacking energy: -55.858 Base-Backbone interact. energy: -0.387 local terms energy: -89.593107 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -0.469 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -683.208789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.208789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.208789 (E_RNA) where: Base-Base interactions energy: -463.560 where: short stacking energy: -218.224 Base-Backbone interact. energy: -1.494 local terms energy: -218.155618 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -60.291 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: 59 Temperature: 0.950000 Total energy: -660.636027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.636027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.636027 (E_RNA) where: Base-Base interactions energy: -472.698 where: short stacking energy: -182.029 Base-Backbone interact. energy: -1.544 local terms energy: -186.394211 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -649.700681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.700681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.700681 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -193.151 Base-Backbone interact. energy: -0.068 local terms energy: -206.866682 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -53.170 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -605.225855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.225855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.225855 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -180.747 Base-Backbone interact. energy: -0.418 local terms energy: -176.841526 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -54.409 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -597.688526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.688526 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -197.755 Base-Backbone interact. energy: -1.461 local terms energy: -182.809302 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -568.089798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089798 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.723 local terms energy: -175.627703 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -45.011 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -462.602301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.602301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.602301 (E_RNA) where: Base-Base interactions energy: -315.441 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.558 local terms energy: -147.719284 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -405.283878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.283878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.283878 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -120.109 Base-Backbone interact. energy: 0.091 local terms energy: -157.573347 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -352.036609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.036609 (E_RNA) where: Base-Base interactions energy: -223.995 where: short stacking energy: -115.914 Base-Backbone interact. energy: -1.989 local terms energy: -126.052893 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -241.720443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.720443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.720443 (E_RNA) where: Base-Base interactions energy: -125.199 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.679 local terms energy: -115.842608 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -681.123667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.123667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.123667 (E_RNA) where: Base-Base interactions energy: -468.125 where: short stacking energy: -206.286 Base-Backbone interact. energy: -2.090 local terms energy: -210.909209 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -61.135 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -660.789510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.789510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.789510 (E_RNA) where: Base-Base interactions energy: -479.894 where: short stacking energy: -194.219 Base-Backbone interact. energy: -0.943 local terms energy: -179.951944 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -624.481614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.481614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.481614 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.230 local terms energy: -194.447283 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -52.818 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -634.161332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.161332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.161332 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -202.137 Base-Backbone interact. energy: -0.702 local terms energy: -189.121587 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -554.911405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.911405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.911405 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.520 local terms energy: -173.678280 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -593.039992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.039992 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -195.511 Base-Backbone interact. energy: -0.496 local terms energy: -178.434551 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -449.516528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.516528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516528 (E_RNA) where: Base-Base interactions energy: -314.872 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.088 local terms energy: -134.556553 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -402.812066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.812066 (E_RNA) where: Base-Base interactions energy: -273.472 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.356 local terms energy: -128.983782 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -23.156 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: 60 Temperature: 1.300000 Total energy: -304.106948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.106948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.106948 (E_RNA) where: Base-Base interactions energy: -202.348 where: short stacking energy: -93.485 Base-Backbone interact. energy: -1.003 local terms energy: -100.756448 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -229.401633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.401633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.401633 (E_RNA) where: Base-Base interactions energy: -100.830 where: short stacking energy: -63.564 Base-Backbone interact. energy: -0.505 local terms energy: -128.066270 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -669.908507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.908507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.908507 (E_RNA) where: Base-Base interactions energy: -463.744 where: short stacking energy: -194.300 Base-Backbone interact. energy: -0.119 local terms energy: -206.045809 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -635.786590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.786590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.786590 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -189.431 Base-Backbone interact. energy: -0.167 local terms energy: -197.750770 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -669.720042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.720042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.720042 (E_RNA) where: Base-Base interactions energy: -476.619 where: short stacking energy: -192.316 Base-Backbone interact. energy: -3.355 local terms energy: -189.745950 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -629.413240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.413240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.413240 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -185.822 Base-Backbone interact. energy: -1.955 local terms energy: -188.345066 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -555.883061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.883061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883061 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -179.260 Base-Backbone interact. energy: -0.134 local terms energy: -162.265932 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -599.974584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974584 (E_RNA) where: Base-Base interactions energy: -411.126 where: short stacking energy: -188.912 Base-Backbone interact. energy: -0.190 local terms energy: -188.657804 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -419.144944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.144944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.144944 (E_RNA) where: Base-Base interactions energy: -272.269 where: short stacking energy: -124.246 Base-Backbone interact. energy: 4.999 local terms energy: -151.874112 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -442.660783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.660783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.660783 (E_RNA) where: Base-Base interactions energy: -291.954 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.837 local terms energy: -149.869865 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -36.245 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: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -293.083306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.083306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.083306 (E_RNA) where: Base-Base interactions energy: -168.471 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.308 local terms energy: -124.304788 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -17.633 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -296.540081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.540081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.540081 (E_RNA) where: Base-Base interactions energy: -178.154 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.553 local terms energy: -117.833409 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -676.409392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.409392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.409392 (E_RNA) where: Base-Base interactions energy: -473.474 where: short stacking energy: -216.818 Base-Backbone interact. energy: -0.280 local terms energy: -202.655387 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -628.255191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.255191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.255191 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -203.590 Base-Backbone interact. energy: -0.729 local terms energy: -192.352713 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -658.816299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.816299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.816299 (E_RNA) where: Base-Base interactions energy: -473.746 where: short stacking energy: -195.935 Base-Backbone interact. energy: -1.184 local terms energy: -183.885426 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -47.420 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: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -632.242717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.242717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.242717 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -190.041 Base-Backbone interact. energy: -0.300 local terms energy: -186.252113 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -599.869724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.869724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.869724 (E_RNA) where: Base-Base interactions energy: -402.219 where: short stacking energy: -184.524 Base-Backbone interact. energy: -1.306 local terms energy: -196.344168 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -53.479 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: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -591.573199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573199 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.800 local terms energy: -173.243902 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -471.956015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.956015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.956015 (E_RNA) where: Base-Base interactions energy: -323.608 where: short stacking energy: -149.971 Base-Backbone interact. energy: 0.232 local terms energy: -148.579725 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -435.526994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.526994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.526994 (E_RNA) where: Base-Base interactions energy: -278.029 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.887 local terms energy: -156.610793 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -291.007117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.007117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.007117 (E_RNA) where: Base-Base interactions energy: -171.748 where: short stacking energy: -79.389 Base-Backbone interact. energy: 0.457 local terms energy: -119.715999 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -290.151766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.151766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.151766 (E_RNA) where: Base-Base interactions energy: -180.876 where: short stacking energy: -94.834 Base-Backbone interact. energy: -1.889 local terms energy: -107.386439 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -664.550750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.550750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.550750 (E_RNA) where: Base-Base interactions energy: -459.266 where: short stacking energy: -205.246 Base-Backbone interact. energy: -0.678 local terms energy: -204.606335 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -675.544054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.544054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.544054 (E_RNA) where: Base-Base interactions energy: -474.706 where: short stacking energy: -194.194 Base-Backbone interact. energy: -1.688 local terms energy: -199.150282 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -47.892 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: 63 Temperature: 1.000000 Total energy: -635.340173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.340173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.340173 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -185.669 Base-Backbone interact. energy: -1.087 local terms energy: -204.600650 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -655.591021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.591021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.591021 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -205.901 Base-Backbone interact. energy: -0.686 local terms energy: -204.178313 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -596.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356871 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -188.269 Base-Backbone interact. energy: -1.164 local terms energy: -178.587038 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -48.072 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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -563.743505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743505 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.216 local terms energy: -174.361706 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -470.022148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.022148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.022148 (E_RNA) where: Base-Base interactions energy: -327.425 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.810 local terms energy: -141.787282 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -448.628567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.628567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.628567 (E_RNA) where: Base-Base interactions energy: -295.533 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.307 local terms energy: -152.788475 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -294.547233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.547233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.547233 (E_RNA) where: Base-Base interactions energy: -178.059 where: short stacking energy: -87.333 Base-Backbone interact. energy: 0.782 local terms energy: -117.270396 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -326.840273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.840273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.840273 (E_RNA) where: Base-Base interactions energy: -194.217 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.166 local terms energy: -132.457319 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -10.051 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: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -685.127002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.127002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.127002 (E_RNA) where: Base-Base interactions energy: -486.911 where: short stacking energy: -198.669 Base-Backbone interact. energy: -0.688 local terms energy: -197.528184 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -50.647 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -649.533846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.533846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.533846 (E_RNA) where: Base-Base interactions energy: -458.994 where: short stacking energy: -203.626 Base-Backbone interact. energy: -1.310 local terms energy: -189.229988 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -652.398584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.398584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.398584 (E_RNA) where: Base-Base interactions energy: -456.355 where: short stacking energy: -206.556 Base-Backbone interact. energy: -0.593 local terms energy: -195.450605 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -57.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -600.223998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.223998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223998 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.542 local terms energy: -177.434532 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -583.988459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988459 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -184.400 Base-Backbone interact. energy: -0.202 local terms energy: -178.174018 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.886 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -568.277499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277499 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -178.108 Base-Backbone interact. energy: -1.763 local terms energy: -169.595846 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -48.537 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -476.412171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.412171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412171 (E_RNA) where: Base-Base interactions energy: -312.315 where: short stacking energy: -128.641 Base-Backbone interact. energy: -3.674 local terms energy: -160.423237 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -29.038 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: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -490.599710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.599710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.599710 (E_RNA) where: Base-Base interactions energy: -328.536 where: short stacking energy: -156.015 Base-Backbone interact. energy: 6.963 local terms energy: -169.026773 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -369.796341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.796341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.796341 (E_RNA) where: Base-Base interactions energy: -247.558 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.900 local terms energy: -121.338822 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -19.977 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -299.143283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.143283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.143283 (E_RNA) where: Base-Base interactions energy: -184.952 where: short stacking energy: -100.936 Base-Backbone interact. energy: -0.381 local terms energy: -113.809916 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -6.777 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: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -686.873866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.873866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.873866 (E_RNA) where: Base-Base interactions energy: -477.633 where: short stacking energy: -205.277 Base-Backbone interact. energy: -0.534 local terms energy: -208.707400 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -673.342682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.342682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.342682 (E_RNA) where: Base-Base interactions energy: -462.502 where: short stacking energy: -208.408 Base-Backbone interact. energy: -0.202 local terms energy: -210.638541 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -58.838 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: 65 Temperature: 1.000000 Total energy: -649.170025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.170025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.170025 (E_RNA) where: Base-Base interactions energy: -460.121 where: short stacking energy: -213.151 Base-Backbone interact. energy: -1.407 local terms energy: -187.641825 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -612.626856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.626856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.626856 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -184.087 Base-Backbone interact. energy: -0.087 local terms energy: -184.952348 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -582.906891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906891 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.537 local terms energy: -168.740295 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -574.922978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922978 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -183.881 Base-Backbone interact. energy: 0.110 local terms energy: -173.700687 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -50.777 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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -445.333763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.333763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.333763 (E_RNA) where: Base-Base interactions energy: -293.859 where: short stacking energy: -131.104 Base-Backbone interact. energy: -0.313 local terms energy: -151.162635 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -519.168162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.168162 (E_RNA) where: Base-Base interactions energy: -345.372 where: short stacking energy: -156.417 Base-Backbone interact. energy: 0.421 local terms energy: -174.216393 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -19.165 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -363.145372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.145372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.145372 (E_RNA) where: Base-Base interactions energy: -224.099 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.128 local terms energy: -138.918183 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -263.577589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.577589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.577589 (E_RNA) where: Base-Base interactions energy: -148.498 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.250 local terms energy: -114.829535 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -684.775278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.775278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.775278 (E_RNA) where: Base-Base interactions energy: -486.072 where: short stacking energy: -208.276 Base-Backbone interact. energy: -0.949 local terms energy: -197.754499 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -54.741 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: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -657.822686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.822686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.822686 (E_RNA) where: Base-Base interactions energy: -466.809 where: short stacking energy: -211.500 Base-Backbone interact. energy: 0.043 local terms energy: -191.057012 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -650.102032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.102032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.102032 (E_RNA) where: Base-Base interactions energy: -459.218 where: short stacking energy: -215.882 Base-Backbone interact. energy: -0.501 local terms energy: -190.382242 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -609.615359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.615359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.615359 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.432 local terms energy: -191.196483 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -579.880820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880820 (E_RNA) where: Base-Base interactions energy: -396.151 where: short stacking energy: -188.483 Base-Backbone interact. energy: -0.197 local terms energy: -183.532554 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -53.170 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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -555.609863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609863 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -179.599 Base-Backbone interact. energy: -0.298 local terms energy: -178.637566 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -550.018333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.018333 (E_RNA) where: Base-Base interactions energy: -378.721 where: short stacking energy: -185.608 Base-Backbone interact. energy: -0.418 local terms energy: -170.880059 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -53.650 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -468.122730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.122730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.122730 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -133.985 Base-Backbone interact. energy: -0.929 local terms energy: -158.452744 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -24.681 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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -351.900339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.900339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.900339 (E_RNA) where: Base-Base interactions energy: -219.079 where: short stacking energy: -105.876 Base-Backbone interact. energy: -0.910 local terms energy: -131.910824 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -18.379 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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -264.124215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.124215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.124215 (E_RNA) where: Base-Base interactions energy: -146.676 where: short stacking energy: -84.335 Base-Backbone interact. energy: -0.566 local terms energy: -116.882259 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -678.707745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.707745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.707745 (E_RNA) where: Base-Base interactions energy: -481.347 where: short stacking energy: -194.179 Base-Backbone interact. energy: -1.387 local terms energy: -195.974128 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -653.826631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.826631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.826631 (E_RNA) where: Base-Base interactions energy: -457.666 where: short stacking energy: -202.459 Base-Backbone interact. energy: -0.594 local terms energy: -195.566188 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -57.231 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -649.641096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.641096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.641096 (E_RNA) where: Base-Base interactions energy: -452.978 where: short stacking energy: -199.767 Base-Backbone interact. energy: -0.684 local terms energy: -195.979250 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -55.137 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -619.398453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.398453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.398453 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -188.685 Base-Backbone interact. energy: -1.608 local terms energy: -190.494166 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -594.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863220 (E_RNA) where: Base-Base interactions energy: -400.308 where: short stacking energy: -185.237 Base-Backbone interact. energy: -0.368 local terms energy: -194.187599 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -52.970 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -581.895617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.895617 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -199.293 Base-Backbone interact. energy: -0.038 local terms energy: -179.974394 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -55.737 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -538.187635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.187635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.187635 (E_RNA) where: Base-Base interactions energy: -374.755 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.108 local terms energy: -163.323705 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -460.935158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.935158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.935158 (E_RNA) where: Base-Base interactions energy: -323.520 where: short stacking energy: -124.039 Base-Backbone interact. energy: -2.353 local terms energy: -135.061694 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -16.134 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: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -369.851074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.851074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851074 (E_RNA) where: Base-Base interactions energy: -239.586 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.399 local terms energy: -129.866383 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -21.220 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -235.278031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.278031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.278031 (E_RNA) where: Base-Base interactions energy: -128.117 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.326 local terms energy: -106.835733 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -672.334061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.334061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.334061 (E_RNA) where: Base-Base interactions energy: -479.241 where: short stacking energy: -202.045 Base-Backbone interact. energy: -0.802 local terms energy: -192.290820 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -669.487985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.487985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.487985 (E_RNA) where: Base-Base interactions energy: -476.856 where: short stacking energy: -200.215 Base-Backbone interact. energy: 0.754 local terms energy: -193.386576 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.895 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -633.553493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.553493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.553493 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -186.884 Base-Backbone interact. energy: -0.805 local terms energy: -190.375093 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -585.810945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810945 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -180.642 Base-Backbone interact. energy: -0.577 local terms energy: -184.420415 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -613.277646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.277646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.277646 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -187.396 Base-Backbone interact. energy: -0.134 local terms energy: -198.241728 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -546.582960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.582960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.582960 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -191.352 Base-Backbone interact. energy: -0.022 local terms energy: -166.479366 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -507.605549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.605549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.605549 (E_RNA) where: Base-Base interactions energy: -344.030 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.487 local terms energy: -163.088279 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -453.581243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.581243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.581243 (E_RNA) where: Base-Base interactions energy: -303.687 where: short stacking energy: -135.763 Base-Backbone interact. energy: -1.714 local terms energy: -148.180954 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -26.164 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -376.444288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.444288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.444288 (E_RNA) where: Base-Base interactions energy: -256.924 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.865 local terms energy: -118.655465 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -11.033 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -253.515196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.515196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.515196 (E_RNA) where: Base-Base interactions energy: -127.122 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.341 local terms energy: -126.052483 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -680.844880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.844880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.844880 (E_RNA) where: Base-Base interactions energy: -490.169 where: short stacking energy: -214.910 Base-Backbone interact. energy: 0.609 local terms energy: -191.284492 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -56.539 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -652.346272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.346272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.346272 (E_RNA) where: Base-Base interactions energy: -453.267 where: short stacking energy: -215.022 Base-Backbone interact. energy: -0.102 local terms energy: -198.976976 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -627.836700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.836700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.836700 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -192.350 Base-Backbone interact. energy: -1.097 local terms energy: -188.522966 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -632.559267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.559267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.559267 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.984 local terms energy: -186.638862 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -587.160595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160595 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.232 local terms energy: -185.275352 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.585 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -557.891250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891250 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.982 local terms energy: -175.059500 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -48.511 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -512.594753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.594753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.594753 (E_RNA) where: Base-Base interactions energy: -358.814 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.135 local terms energy: -153.645449 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -35.497 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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -443.235117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.235117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.235117 (E_RNA) where: Base-Base interactions energy: -289.424 where: short stacking energy: -115.637 Base-Backbone interact. energy: -2.155 local terms energy: -151.656640 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -389.832902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.832902 (E_RNA) where: Base-Base interactions energy: -253.080 where: short stacking energy: -112.196 Base-Backbone interact. energy: -1.783 local terms energy: -134.970197 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -22.850 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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -279.512048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.512048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.512048 (E_RNA) where: Base-Base interactions energy: -151.285 where: short stacking energy: -83.286 Base-Backbone interact. energy: -1.352 local terms energy: -126.874346 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -685.595692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.595692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.595692 (E_RNA) where: Base-Base interactions energy: -493.409 where: short stacking energy: -195.104 Base-Backbone interact. energy: 0.961 local terms energy: -193.147573 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -51.032 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -659.215652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.215652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.215652 (E_RNA) where: Base-Base interactions energy: -463.942 where: short stacking energy: -206.335 Base-Backbone interact. energy: -0.145 local terms energy: -195.128768 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -55.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -640.028447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.028447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.028447 (E_RNA) where: Base-Base interactions energy: -458.525 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.377 local terms energy: -181.126803 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -618.374861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.374861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.374861 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -199.513 Base-Backbone interact. energy: -0.683 local terms energy: -182.538387 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -583.944038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.944038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944038 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.218 local terms energy: -176.239852 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -540.711939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711939 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.862 local terms energy: -175.274358 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -26.912 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: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -462.069719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.069719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.069719 (E_RNA) where: Base-Base interactions energy: -318.724 where: short stacking energy: -126.973 Base-Backbone interact. energy: 0.854 local terms energy: -144.199468 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -516.222881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.222881 (E_RNA) where: Base-Base interactions energy: -338.336 where: short stacking energy: -157.673 Base-Backbone interact. energy: 1.263 local terms energy: -179.150234 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.570 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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -357.253148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.253148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.253148 (E_RNA) where: Base-Base interactions energy: -211.310 where: short stacking energy: -102.239 Base-Backbone interact. energy: -0.872 local terms energy: -145.070514 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -250.534411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.534411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.534411 (E_RNA) where: Base-Base interactions energy: -127.942 where: short stacking energy: -74.730 Base-Backbone interact. energy: -0.722 local terms energy: -121.870161 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -694.772836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.772836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.772836 (E_RNA) where: Base-Base interactions energy: -490.085 where: short stacking energy: -210.889 Base-Backbone interact. energy: -0.448 local terms energy: -204.240165 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -56.500 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -675.001846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.001846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.001846 (E_RNA) where: Base-Base interactions energy: -457.556 where: short stacking energy: -203.761 Base-Backbone interact. energy: -1.818 local terms energy: -215.628506 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -61.765 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -647.628476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.628476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.628476 (E_RNA) where: Base-Base interactions energy: -450.149 where: short stacking energy: -196.195 Base-Backbone interact. energy: -0.170 local terms energy: -197.309257 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -52.054 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -623.437332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.437332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.437332 (E_RNA) where: Base-Base interactions energy: -444.183 where: short stacking energy: -184.277 Base-Backbone interact. energy: -0.783 local terms energy: -178.471533 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -594.693585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693585 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -178.610 Base-Backbone interact. energy: -0.135 local terms energy: -177.048490 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.383 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -561.314475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314475 (E_RNA) where: Base-Base interactions energy: -377.594 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.252 local terms energy: -183.467982 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -28.107 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -468.137787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.137787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.137787 (E_RNA) where: Base-Base interactions energy: -323.348 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.218 local terms energy: -144.571111 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -448.145920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.145920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.145920 (E_RNA) where: Base-Base interactions energy: -299.556 where: short stacking energy: -142.181 Base-Backbone interact. energy: 2.711 local terms energy: -151.301220 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -26.959 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -327.687633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.687633 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.049 local terms energy: -136.759332 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -16.315 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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -241.233413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.233413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.233413 (E_RNA) where: Base-Base interactions energy: -121.769 where: short stacking energy: -73.372 Base-Backbone interact. energy: 0.111 local terms energy: -119.575405 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -692.396352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.396352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.396352 (E_RNA) where: Base-Base interactions energy: -493.053 where: short stacking energy: -202.810 Base-Backbone interact. energy: -0.045 local terms energy: -199.298674 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -52.441 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -675.047406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.047406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.047406 (E_RNA) where: Base-Base interactions energy: -472.988 where: short stacking energy: -205.918 Base-Backbone interact. energy: -0.592 local terms energy: -201.467493 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -663.107623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.107623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.107623 (E_RNA) where: Base-Base interactions energy: -461.710 where: short stacking energy: -213.460 Base-Backbone interact. energy: -0.334 local terms energy: -201.063586 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -644.958263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.958263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.958263 (E_RNA) where: Base-Base interactions energy: -460.826 where: short stacking energy: -200.854 Base-Backbone interact. energy: -0.222 local terms energy: -183.910446 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -591.137995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137995 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -178.110 Base-Backbone interact. energy: -1.631 local terms energy: -192.076814 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -44.268 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -566.289304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289304 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.410 local terms energy: -168.482420 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -37.712 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -491.321903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.321903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.321903 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -153.718 Base-Backbone interact. energy: -1.400 local terms energy: -150.848737 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.538 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -469.001618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.001618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.001618 (E_RNA) where: Base-Base interactions energy: -312.915 where: short stacking energy: -152.839 Base-Backbone interact. energy: 0.360 local terms energy: -156.447234 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -26.244 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -326.079267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.079267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.079267 (E_RNA) where: Base-Base interactions energy: -193.544 where: short stacking energy: -104.583 Base-Backbone interact. energy: -1.607 local terms energy: -130.928841 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -247.239681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.239681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.239681 (E_RNA) where: Base-Base interactions energy: -125.019 where: short stacking energy: -86.121 Base-Backbone interact. energy: -0.345 local terms energy: -121.875724 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -695.676423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.676423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.676423 (E_RNA) where: Base-Base interactions energy: -500.082 where: short stacking energy: -203.131 Base-Backbone interact. energy: -0.346 local terms energy: -195.248547 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -57.009 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -672.039275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.039275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.039275 (E_RNA) where: Base-Base interactions energy: -469.733 where: short stacking energy: -206.402 Base-Backbone interact. energy: -0.382 local terms energy: -201.924076 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -658.000717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.000717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.000717 (E_RNA) where: Base-Base interactions energy: -457.972 where: short stacking energy: -208.121 Base-Backbone interact. energy: -0.190 local terms energy: -199.838443 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -635.543876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.543876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.543876 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -180.040 Base-Backbone interact. energy: -0.553 local terms energy: -189.776078 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -605.451405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.451405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451405 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -184.433 Base-Backbone interact. energy: -0.196 local terms energy: -179.659988 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -481.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.394259 (E_RNA) where: Base-Base interactions energy: -326.355 where: short stacking energy: -155.763 Base-Backbone interact. energy: 0.950 local terms energy: -155.989177 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -510.357216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.357216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.357216 (E_RNA) where: Base-Base interactions energy: -359.788 where: short stacking energy: -149.987 Base-Backbone interact. energy: 0.287 local terms energy: -150.856061 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.863483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.863483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.863483 (E_RNA) where: Base-Base interactions energy: -337.881 where: short stacking energy: -150.754 Base-Backbone interact. energy: 1.912 local terms energy: -166.894275 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -311.501864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.501864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.501864 (E_RNA) where: Base-Base interactions energy: -181.591 where: short stacking energy: -84.895 Base-Backbone interact. energy: 3.842 local terms energy: -133.753187 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -272.670753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.670753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.670753 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -85.909 Base-Backbone interact. energy: -1.191 local terms energy: -115.628774 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -689.743795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.743795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.743795 (E_RNA) where: Base-Base interactions energy: -479.694 where: short stacking energy: -209.042 Base-Backbone interact. energy: -0.886 local terms energy: -209.163760 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -59.509 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -686.379919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.379919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.379919 (E_RNA) where: Base-Base interactions energy: -484.119 where: short stacking energy: -195.546 Base-Backbone interact. energy: -1.456 local terms energy: -200.805116 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -643.059642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.059642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.059642 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -198.200 Base-Backbone interact. energy: -0.011 local terms energy: -196.187086 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -647.695132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.695132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.695132 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -192.902 Base-Backbone interact. energy: -0.901 local terms energy: -208.142355 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -587.376334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.376334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.376334 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.239 local terms energy: -176.017507 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.060 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -488.067334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.067334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.067334 (E_RNA) where: Base-Base interactions energy: -330.273 where: short stacking energy: -134.176 Base-Backbone interact. energy: -1.162 local terms energy: -156.633175 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -28.738 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -538.826412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.826412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.826412 (E_RNA) where: Base-Base interactions energy: -382.001 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.238 local terms energy: -156.586822 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -34.043 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -487.134982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.134982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.134982 (E_RNA) where: Base-Base interactions energy: -335.542 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.519 local terms energy: -151.073741 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -324.122625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.122625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.122625 (E_RNA) where: Base-Base interactions energy: -199.172 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.603 local terms energy: -124.347943 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -298.067113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.067113 (E_RNA) where: Base-Base interactions energy: -174.475 where: short stacking energy: -85.074 Base-Backbone interact. energy: -0.470 local terms energy: -123.122073 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -8.560 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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -702.376079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.376079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.376079 (E_RNA) where: Base-Base interactions energy: -490.186 where: short stacking energy: -224.394 Base-Backbone interact. energy: -0.669 local terms energy: -211.521032 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -63.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -690.897424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.897424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.897424 (E_RNA) where: Base-Base interactions energy: -494.521 where: short stacking energy: -196.133 Base-Backbone interact. energy: -0.646 local terms energy: -195.731057 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -640.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.240741 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -198.822 Base-Backbone interact. energy: -0.069 local terms energy: -200.771211 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -632.061514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.061514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.061514 (E_RNA) where: Base-Base interactions energy: -445.321 where: short stacking energy: -194.190 Base-Backbone interact. energy: -1.196 local terms energy: -185.544045 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -576.804974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.804974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.804974 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -179.018 Base-Backbone interact. energy: -0.255 local terms energy: -176.993619 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -47.691 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -534.667343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.667343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667343 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -151.800 Base-Backbone interact. energy: -1.650 local terms energy: -144.249418 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.621 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -498.359494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.359494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.359494 (E_RNA) where: Base-Base interactions energy: -344.329 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.846 local terms energy: -153.184022 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -487.672612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.672612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.672612 (E_RNA) where: Base-Base interactions energy: -321.046 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.842 local terms energy: -165.784717 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -26.633 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -331.327058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.327058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.327058 (E_RNA) where: Base-Base interactions energy: -194.005 where: short stacking energy: -97.232 Base-Backbone interact. energy: 0.653 local terms energy: -137.975502 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -320.158360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.158360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.158360 (E_RNA) where: Base-Base interactions energy: -185.872 where: short stacking energy: -101.449 Base-Backbone interact. energy: 0.668 local terms energy: -134.954892 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -699.179874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.179874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.179874 (E_RNA) where: Base-Base interactions energy: -493.153 where: short stacking energy: -231.309 Base-Backbone interact. energy: -0.043 local terms energy: -205.983268 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -687.830643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.830643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.830643 (E_RNA) where: Base-Base interactions energy: -489.261 where: short stacking energy: -199.073 Base-Backbone interact. energy: -1.487 local terms energy: -197.082654 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.866 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -640.048215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.048215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.048215 (E_RNA) where: Base-Base interactions energy: -452.229 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.163 local terms energy: -187.655954 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -651.910986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.910986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.910986 (E_RNA) where: Base-Base interactions energy: -448.297 where: short stacking energy: -190.543 Base-Backbone interact. energy: -0.750 local terms energy: -202.864167 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -551.905523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.905523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905523 (E_RNA) where: Base-Base interactions energy: -386.034 where: short stacking energy: -163.025 Base-Backbone interact. energy: -1.465 local terms energy: -164.406740 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.070 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -573.361755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.361755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.361755 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.308 local terms energy: -163.744892 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -40.672 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -553.662721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.662721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662721 (E_RNA) where: Base-Base interactions energy: -374.636 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.873 local terms energy: -178.154079 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -50.774 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -453.431499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.431499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.431499 (E_RNA) where: Base-Base interactions energy: -313.334 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.104 local terms energy: -139.993953 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -25.573 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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -303.816267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.816267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.816267 (E_RNA) where: Base-Base interactions energy: -171.357 where: short stacking energy: -69.678 Base-Backbone interact. energy: -2.191 local terms energy: -130.268899 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -326.165074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.165074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.165074 (E_RNA) where: Base-Base interactions energy: -199.326 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.965 local terms energy: -125.873272 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -686.512337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.512337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.512337 (E_RNA) where: Base-Base interactions energy: -478.776 where: short stacking energy: -226.630 Base-Backbone interact. energy: -0.501 local terms energy: -207.235146 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -679.374256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.374256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.374256 (E_RNA) where: Base-Base interactions energy: -485.638 where: short stacking energy: -196.941 Base-Backbone interact. energy: 0.327 local terms energy: -194.062293 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.923 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -653.498426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.498426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.498426 (E_RNA) where: Base-Base interactions energy: -462.674 where: short stacking energy: -203.112 Base-Backbone interact. energy: -1.510 local terms energy: -189.314852 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -54.980 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -635.253065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.253065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.253065 (E_RNA) where: Base-Base interactions energy: -447.606 where: short stacking energy: -192.660 Base-Backbone interact. energy: 0.523 local terms energy: -188.170633 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -557.283274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.283274 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -170.380 Base-Backbone interact. energy: 0.286 local terms energy: -164.407038 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -552.969143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969143 (E_RNA) where: Base-Base interactions energy: -389.306 where: short stacking energy: -176.589 Base-Backbone interact. energy: -1.094 local terms energy: -162.569097 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -564.111437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111437 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.260 local terms energy: -177.130421 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -423.965485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.965485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.965485 (E_RNA) where: Base-Base interactions energy: -292.910 where: short stacking energy: -124.220 Base-Backbone interact. energy: -0.630 local terms energy: -130.425401 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -302.370454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.370454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.370454 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.751 local terms energy: -124.862857 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -17.597 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -297.566219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.566219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.566219 (E_RNA) where: Base-Base interactions energy: -174.835 where: short stacking energy: -78.828 Base-Backbone interact. energy: -0.338 local terms energy: -122.393379 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -680.482838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.482838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.482838 (E_RNA) where: Base-Base interactions energy: -478.719 where: short stacking energy: -202.199 Base-Backbone interact. energy: -1.780 local terms energy: -199.984316 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -701.508238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.508238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.508238 (E_RNA) where: Base-Base interactions energy: -502.118 where: short stacking energy: -232.863 Base-Backbone interact. energy: 1.061 local terms energy: -200.451859 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -662.730585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.730585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.730585 (E_RNA) where: Base-Base interactions energy: -465.541 where: short stacking energy: -198.790 Base-Backbone interact. energy: -0.290 local terms energy: -196.900258 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -639.795414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.795414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.795414 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -191.334 Base-Backbone interact. energy: -2.226 local terms energy: -189.752639 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -54.941 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: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -565.723900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723900 (E_RNA) where: Base-Base interactions energy: -380.273 where: short stacking energy: -179.033 Base-Backbone interact. energy: 0.231 local terms energy: -185.682045 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -531.438417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.438417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.438417 (E_RNA) where: Base-Base interactions energy: -369.901 where: short stacking energy: -159.983 Base-Backbone interact. energy: 0.091 local terms energy: -161.628084 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -25.804 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -542.540811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.540811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.540811 (E_RNA) where: Base-Base interactions energy: -382.936 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.207 local terms energy: -159.398083 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -16.767 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -441.761625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.761625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.761625 (E_RNA) where: Base-Base interactions energy: -292.146 where: short stacking energy: -131.908 Base-Backbone interact. energy: -1.693 local terms energy: -147.922456 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -25.115 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -328.091660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.091660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.091660 (E_RNA) where: Base-Base interactions energy: -188.864 where: short stacking energy: -91.769 Base-Backbone interact. energy: -0.365 local terms energy: -138.862785 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -13.260 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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -331.463619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.463619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.463619 (E_RNA) where: Base-Base interactions energy: -218.363 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.617 local terms energy: -112.483464 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -695.557221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.557221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.557221 (E_RNA) where: Base-Base interactions energy: -494.135 where: short stacking energy: -211.670 Base-Backbone interact. energy: -0.659 local terms energy: -200.763014 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -687.454052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.454052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.454052 (E_RNA) where: Base-Base interactions energy: -469.794 where: short stacking energy: -192.120 Base-Backbone interact. energy: -1.278 local terms energy: -216.381300 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -62.133 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -663.287493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.287493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.287493 (E_RNA) where: Base-Base interactions energy: -472.992 where: short stacking energy: -204.092 Base-Backbone interact. energy: 0.439 local terms energy: -190.734796 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -625.530779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.530779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.530779 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -186.464 Base-Backbone interact. energy: -0.228 local terms energy: -197.521297 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -55.277 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -563.533023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.533023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.533023 (E_RNA) where: Base-Base interactions energy: -381.640 where: short stacking energy: -183.665 Base-Backbone interact. energy: 0.716 local terms energy: -182.608994 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -47.909 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -556.190408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190408 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.421 local terms energy: -162.509962 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -38.190 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: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -554.496257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.496257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.496257 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.355 local terms energy: -175.360383 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -453.755230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.755230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.755230 (E_RNA) where: Base-Base interactions energy: -314.613 where: short stacking energy: -151.929 Base-Backbone interact. energy: -1.235 local terms energy: -137.907178 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -29.514 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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -307.605124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.605124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.605124 (E_RNA) where: Base-Base interactions energy: -182.984 where: short stacking energy: -101.366 Base-Backbone interact. energy: -1.050 local terms energy: -123.571202 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -306.972318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.972318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.972318 (E_RNA) where: Base-Base interactions energy: -189.867 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.533 local terms energy: -116.572814 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -12.498 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -700.118583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.118583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.118583 (E_RNA) where: Base-Base interactions energy: -503.554 where: short stacking energy: -205.411 Base-Backbone interact. energy: -0.362 local terms energy: -196.202631 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.506 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -676.827920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.827920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.827920 (E_RNA) where: Base-Base interactions energy: -475.131 where: short stacking energy: -201.969 Base-Backbone interact. energy: -0.094 local terms energy: -201.602689 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -57.698 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -684.307354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.307354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.307354 (E_RNA) where: Base-Base interactions energy: -484.130 where: short stacking energy: -206.162 Base-Backbone interact. energy: -0.367 local terms energy: -199.810550 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -636.301442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.301442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.301442 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -193.109 Base-Backbone interact. energy: 1.783 local terms energy: -198.213198 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -55.833 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -580.538169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.538169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538169 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -175.737 Base-Backbone interact. energy: 0.213 local terms energy: -178.047924 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -45.067 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -546.260670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260670 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -168.766 Base-Backbone interact. energy: -1.497 local terms energy: -179.951597 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -45.935 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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -581.336744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336744 (E_RNA) where: Base-Base interactions energy: -396.841 where: short stacking energy: -169.947 Base-Backbone interact. energy: 0.178 local terms energy: -184.674013 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -450.647573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.647573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.647573 (E_RNA) where: Base-Base interactions energy: -309.403 where: short stacking energy: -122.562 Base-Backbone interact. energy: -1.063 local terms energy: -140.181042 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -267.194643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.194643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.194643 (E_RNA) where: Base-Base interactions energy: -156.457 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.795 local terms energy: -109.942516 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -16.214 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: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -261.506026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.506026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.506026 (E_RNA) where: Base-Base interactions energy: -143.119 where: short stacking energy: -71.729 Base-Backbone interact. energy: -1.078 local terms energy: -117.309297 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -694.143959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.143959 (E_RNA) where: Base-Base interactions energy: -498.618 where: short stacking energy: -194.364 Base-Backbone interact. energy: -0.343 local terms energy: -195.182401 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -56.579 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -686.249317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.249317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.249317 (E_RNA) where: Base-Base interactions energy: -485.747 where: short stacking energy: -211.701 Base-Backbone interact. energy: -1.319 local terms energy: -199.183919 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -59.664 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -681.883227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.883227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.883227 (E_RNA) where: Base-Base interactions energy: -477.103 where: short stacking energy: -205.947 Base-Backbone interact. energy: -1.615 local terms energy: -203.164938 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -641.142629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.142629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.142629 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -187.871 Base-Backbone interact. energy: -0.535 local terms energy: -200.524234 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -591.969043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969043 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -193.298 Base-Backbone interact. energy: -0.853 local terms energy: -173.782255 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -585.083635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083635 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -186.054 Base-Backbone interact. energy: -1.604 local terms energy: -180.131687 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -558.664920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664920 (E_RNA) where: Base-Base interactions energy: -369.976 where: short stacking energy: -167.410 Base-Backbone interact. energy: -1.476 local terms energy: -187.212342 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -447.281014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.281014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.281014 (E_RNA) where: Base-Base interactions energy: -301.621 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.497 local terms energy: -145.162972 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -264.623653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.623653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.623653 (E_RNA) where: Base-Base interactions energy: -138.267 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.791 local terms energy: -125.566228 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -7.271 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: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -262.785065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.785065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785065 (E_RNA) where: Base-Base interactions energy: -168.891 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.612 local terms energy: -93.282173 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -702.800829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.800829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.800829 (E_RNA) where: Base-Base interactions energy: -498.629 where: short stacking energy: -209.029 Base-Backbone interact. energy: -0.588 local terms energy: -203.583162 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -57.837 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -679.401071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.401071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.401071 (E_RNA) where: Base-Base interactions energy: -488.533 where: short stacking energy: -197.584 Base-Backbone interact. energy: -1.396 local terms energy: -189.471606 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -663.798585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.798585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.798585 (E_RNA) where: Base-Base interactions energy: -466.187 where: short stacking energy: -189.634 Base-Backbone interact. energy: -0.676 local terms energy: -196.935475 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -632.777002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.777002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.777002 (E_RNA) where: Base-Base interactions energy: -452.461 where: short stacking energy: -191.112 Base-Backbone interact. energy: -1.650 local terms energy: -178.665842 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -604.282891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282891 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -188.575 Base-Backbone interact. energy: -0.433 local terms energy: -180.147405 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -583.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273276 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -193.921 Base-Backbone interact. energy: -0.394 local terms energy: -168.794630 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -530.194755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.194755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.194755 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.099 local terms energy: -152.574644 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -41.790 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -433.199147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.199147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.199147 (E_RNA) where: Base-Base interactions energy: -298.407 where: short stacking energy: -130.005 Base-Backbone interact. energy: 0.354 local terms energy: -135.146158 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -272.009065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.009065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.009065 (E_RNA) where: Base-Base interactions energy: -138.473 where: short stacking energy: -89.857 Base-Backbone interact. energy: 2.309 local terms energy: -135.845057 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -253.264826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.264826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.264826 (E_RNA) where: Base-Base interactions energy: -137.681 where: short stacking energy: -84.152 Base-Backbone interact. energy: -2.226 local terms energy: -113.357469 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -705.860356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.860356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.860356 (E_RNA) where: Base-Base interactions energy: -492.345 where: short stacking energy: -213.614 Base-Backbone interact. energy: -0.780 local terms energy: -212.735418 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -684.306025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.306025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.306025 (E_RNA) where: Base-Base interactions energy: -478.028 where: short stacking energy: -198.692 Base-Backbone interact. energy: -0.300 local terms energy: -205.978059 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -55.356 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -657.882685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.882685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.882685 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -192.146 Base-Backbone interact. energy: -1.280 local terms energy: -184.408545 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -603.546645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.546645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546645 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -188.875 Base-Backbone interact. energy: -1.497 local terms energy: -195.512093 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -55.858 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: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -630.611677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.611677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.611677 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -189.737 Base-Backbone interact. energy: -0.201 local terms energy: -192.498841 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -54.325 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -537.134824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.134824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.134824 (E_RNA) where: Base-Base interactions energy: -369.489 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.884 local terms energy: -166.761887 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -544.036930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.036930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036930 (E_RNA) where: Base-Base interactions energy: -362.941 where: short stacking energy: -168.000 Base-Backbone interact. energy: 0.620 local terms energy: -181.715954 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -416.398922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.398922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.398922 (E_RNA) where: Base-Base interactions energy: -280.329 where: short stacking energy: -127.762 Base-Backbone interact. energy: -1.018 local terms energy: -135.052475 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -15.611 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: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -271.144508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.144508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.144508 (E_RNA) where: Base-Base interactions energy: -156.181 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.313 local terms energy: -114.650771 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -230.793251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.793251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.793251 (E_RNA) where: Base-Base interactions energy: -106.048 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.798 local terms energy: -123.948220 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -704.678126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.678126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.678126 (E_RNA) where: Base-Base interactions energy: -493.320 where: short stacking energy: -213.573 Base-Backbone interact. energy: -0.047 local terms energy: -211.311394 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -60.807 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -680.992802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.992802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.992802 (E_RNA) where: Base-Base interactions energy: -467.730 where: short stacking energy: -206.902 Base-Backbone interact. energy: -0.353 local terms energy: -212.910784 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -59.362 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -661.525157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.525157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.525157 (E_RNA) where: Base-Base interactions energy: -472.942 where: short stacking energy: -193.750 Base-Backbone interact. energy: -0.247 local terms energy: -188.336169 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -600.005256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005256 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -185.324 Base-Backbone interact. energy: 0.857 local terms energy: -170.196619 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -596.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017854 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -192.207 Base-Backbone interact. energy: -0.839 local terms energy: -183.008289 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -54.381 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: 84 Temperature: 1.150000 Total energy: -569.547807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547807 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -167.592 Base-Backbone interact. energy: 1.285 local terms energy: -163.607206 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -21.187 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -545.903930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.903930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.903930 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -175.053 Base-Backbone interact. energy: 1.146 local terms energy: -170.168423 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -399.965893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.965893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.965893 (E_RNA) where: Base-Base interactions energy: -267.424 where: short stacking energy: -115.290 Base-Backbone interact. energy: -1.529 local terms energy: -131.013393 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -320.329952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.329952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.329952 (E_RNA) where: Base-Base interactions energy: -195.438 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.368 local terms energy: -124.524639 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -19.102 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -229.458089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.458089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.458089 (E_RNA) where: Base-Base interactions energy: -115.319 where: short stacking energy: -72.849 Base-Backbone interact. energy: -1.955 local terms energy: -112.184118 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -712.702212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.702212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.702212 (E_RNA) where: Base-Base interactions energy: -492.941 where: short stacking energy: -211.497 Base-Backbone interact. energy: 0.016 local terms energy: -219.778084 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -674.121723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.121723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.121723 (E_RNA) where: Base-Base interactions energy: -472.642 where: short stacking energy: -198.603 Base-Backbone interact. energy: -0.423 local terms energy: -201.056320 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -663.587141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.587141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.587141 (E_RNA) where: Base-Base interactions energy: -474.344 where: short stacking energy: -197.501 Base-Backbone interact. energy: -1.284 local terms energy: -187.958692 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -626.731110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.731110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.731110 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -194.183 Base-Backbone interact. energy: -0.052 local terms energy: -188.721598 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -585.825853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.825853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825853 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -180.397 Base-Backbone interact. energy: 0.658 local terms energy: -185.759702 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -553.081047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081047 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -158.900 Base-Backbone interact. energy: 0.291 local terms energy: -178.544540 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -550.189109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.189109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189109 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.387 local terms energy: -171.211816 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -391.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.438926 (E_RNA) where: Base-Base interactions energy: -247.842 where: short stacking energy: -111.161 Base-Backbone interact. energy: -2.597 local terms energy: -141.000515 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -344.518552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.518552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.518552 (E_RNA) where: Base-Base interactions energy: -202.864 where: short stacking energy: -105.670 Base-Backbone interact. energy: 1.581 local terms energy: -143.235400 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -218.075039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.075039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.075039 (E_RNA) where: Base-Base interactions energy: -114.290 where: short stacking energy: -59.778 Base-Backbone interact. energy: 2.779 local terms energy: -106.563645 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -2.214 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -710.427761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.427761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.427761 (E_RNA) where: Base-Base interactions energy: -495.816 where: short stacking energy: -220.685 Base-Backbone interact. energy: -1.012 local terms energy: -213.599964 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -676.086488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.086488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.086488 (E_RNA) where: Base-Base interactions energy: -471.878 where: short stacking energy: -203.300 Base-Backbone interact. energy: -1.605 local terms energy: -202.603114 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -52.932 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -667.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.599592 (E_RNA) where: Base-Base interactions energy: -472.403 where: short stacking energy: -197.563 Base-Backbone interact. energy: -1.350 local terms energy: -193.847212 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -57.196 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -638.148163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.148163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.148163 (E_RNA) where: Base-Base interactions energy: -449.495 where: short stacking energy: -191.136 Base-Backbone interact. energy: -0.080 local terms energy: -188.573982 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -607.355615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355615 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -193.652 Base-Backbone interact. energy: -0.528 local terms energy: -182.535615 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -569.113820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113820 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -173.876 Base-Backbone interact. energy: -1.065 local terms energy: -177.110557 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -534.770380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.770380 (E_RNA) where: Base-Base interactions energy: -378.141 where: short stacking energy: -163.512 Base-Backbone interact. energy: 0.216 local terms energy: -156.845376 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -395.776741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.776741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.776741 (E_RNA) where: Base-Base interactions energy: -281.781 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.286 local terms energy: -113.708795 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -270.982152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.982152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.982152 (E_RNA) where: Base-Base interactions energy: -146.854 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.296 local terms energy: -123.831889 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -12.660 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -253.826510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.826510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.826510 (E_RNA) where: Base-Base interactions energy: -139.457 where: short stacking energy: -73.561 Base-Backbone interact. energy: 0.286 local terms energy: -114.655836 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -4.398 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -709.916025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.916025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.916025 (E_RNA) where: Base-Base interactions energy: -493.527 where: short stacking energy: -218.654 Base-Backbone interact. energy: -0.226 local terms energy: -216.163014 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -64.971 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -680.727984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.727984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.727984 (E_RNA) where: Base-Base interactions energy: -486.438 where: short stacking energy: -204.559 Base-Backbone interact. energy: -1.265 local terms energy: -193.025206 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -655.487332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.487332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.487332 (E_RNA) where: Base-Base interactions energy: -470.529 where: short stacking energy: -206.042 Base-Backbone interact. energy: -0.130 local terms energy: -184.828232 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -636.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.620950 (E_RNA) where: Base-Base interactions energy: -445.990 where: short stacking energy: -197.120 Base-Backbone interact. energy: 0.337 local terms energy: -190.967843 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -579.068900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.068900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.068900 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.520 local terms energy: -175.919215 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -552.316402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316402 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -160.295 Base-Backbone interact. energy: -1.194 local terms energy: -161.768118 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -537.270028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.270028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270028 (E_RNA) where: Base-Base interactions energy: -368.926 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.733 local terms energy: -167.611048 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.407 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -383.213233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.213233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.213233 (E_RNA) where: Base-Base interactions energy: -259.847 where: short stacking energy: -110.645 Base-Backbone interact. energy: -1.455 local terms energy: -121.910595 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -292.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.175565 (E_RNA) where: Base-Base interactions energy: -163.602 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.703 local terms energy: -127.869971 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -12.661 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: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -253.777825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.777825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.777825 (E_RNA) where: Base-Base interactions energy: -139.976 where: short stacking energy: -89.786 Base-Backbone interact. energy: 0.025 local terms energy: -113.827029 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -10.593 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -715.243532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.243532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.243532 (E_RNA) where: Base-Base interactions energy: -493.347 where: short stacking energy: -217.579 Base-Backbone interact. energy: -0.827 local terms energy: -221.069558 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -679.759617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.759617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.759617 (E_RNA) where: Base-Base interactions energy: -474.473 where: short stacking energy: -198.151 Base-Backbone interact. energy: -2.632 local terms energy: -202.654401 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -660.298665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.298665 (E_RNA) where: Base-Base interactions energy: -464.632 where: short stacking energy: -191.985 Base-Backbone interact. energy: 1.182 local terms energy: -196.848572 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -52.508 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -646.139366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.139366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.139366 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -192.096 Base-Backbone interact. energy: -0.475 local terms energy: -195.794761 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -567.872251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.872251 (E_RNA) where: Base-Base interactions energy: -380.989 where: short stacking energy: -179.907 Base-Backbone interact. energy: 0.250 local terms energy: -187.133958 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -543.162556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.162556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.162556 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.978 local terms energy: -173.259303 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -526.810902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.810902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.810902 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.963 local terms energy: -153.755370 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -39.668 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -359.353559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.353559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.353559 (E_RNA) where: Base-Base interactions energy: -243.210 where: short stacking energy: -101.167 Base-Backbone interact. energy: -4.465 local terms energy: -111.678666 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -241.850075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.850075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.850075 (E_RNA) where: Base-Base interactions energy: -128.673 where: short stacking energy: -64.916 Base-Backbone interact. energy: 2.518 local terms energy: -115.695303 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: 3.139 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -264.992114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.992114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.992114 (E_RNA) where: Base-Base interactions energy: -143.464 where: short stacking energy: -80.907 Base-Backbone interact. energy: -0.330 local terms energy: -121.198236 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -707.569863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.569863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.569863 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -220.128 Base-Backbone interact. energy: -1.380 local terms energy: -197.955461 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -670.812947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.812947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.812947 (E_RNA) where: Base-Base interactions energy: -468.739 where: short stacking energy: -200.093 Base-Backbone interact. energy: -0.408 local terms energy: -201.666125 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -54.311 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -653.257723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.257723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.257723 (E_RNA) where: Base-Base interactions energy: -464.530 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.097 local terms energy: -188.630104 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.161 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: 89 Temperature: 1.050000 Total energy: -642.111442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.111442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.111442 (E_RNA) where: Base-Base interactions energy: -454.048 where: short stacking energy: -203.445 Base-Backbone interact. energy: -0.049 local terms energy: -188.014161 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -554.720073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.720073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.720073 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.338 local terms energy: -172.246973 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -509.183854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.183854 (E_RNA) where: Base-Base interactions energy: -346.505 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.604 local terms energy: -162.075705 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -35.421 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -571.372121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372121 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -182.404 Base-Backbone interact. energy: -0.719 local terms energy: -160.011100 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -361.198733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.198733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.198733 (E_RNA) where: Base-Base interactions energy: -218.812 where: short stacking energy: -101.599 Base-Backbone interact. energy: -1.468 local terms energy: -140.918919 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -17.001 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -263.535767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.535767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.535767 (E_RNA) where: Base-Base interactions energy: -146.052 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.338 local terms energy: -117.146020 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -252.528388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.528388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.528388 (E_RNA) where: Base-Base interactions energy: -139.463 where: short stacking energy: -65.735 Base-Backbone interact. energy: 1.046 local terms energy: -114.111790 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -700.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.615898 (E_RNA) where: Base-Base interactions energy: -493.770 where: short stacking energy: -197.832 Base-Backbone interact. energy: -1.364 local terms energy: -205.481812 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -706.998774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.998774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.998774 (E_RNA) where: Base-Base interactions energy: -490.828 where: short stacking energy: -219.837 Base-Backbone interact. energy: -0.319 local terms energy: -215.852010 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -669.187975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.187975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.187975 (E_RNA) where: Base-Base interactions energy: -469.540 where: short stacking energy: -199.473 Base-Backbone interact. energy: -0.411 local terms energy: -199.237617 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -643.285254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.285254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.285254 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -192.914 Base-Backbone interact. energy: -1.567 local terms energy: -194.322604 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -56.481 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: 90 Temperature: 1.100000 Total energy: -565.929449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929449 (E_RNA) where: Base-Base interactions energy: -372.883 where: short stacking energy: -155.405 Base-Backbone interact. energy: -1.750 local terms energy: -191.296783 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -512.981767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.981767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981767 (E_RNA) where: Base-Base interactions energy: -359.875 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.540 local terms energy: -152.566497 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -567.811262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811262 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -195.115 Base-Backbone interact. energy: -0.453 local terms energy: -165.373068 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -387.589594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.589594 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.387 local terms energy: -147.478940 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -22.942 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -295.594540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.594540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.594540 (E_RNA) where: Base-Base interactions energy: -162.469 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.695 local terms energy: -132.430915 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -253.436154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.436154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.436154 (E_RNA) where: Base-Base interactions energy: -123.628 where: short stacking energy: -73.284 Base-Backbone interact. energy: -0.914 local terms energy: -128.894264 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -694.920824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.920824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.920824 (E_RNA) where: Base-Base interactions energy: -484.974 where: short stacking energy: -205.571 Base-Backbone interact. energy: 0.228 local terms energy: -210.174764 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -701.074164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.074164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.074164 (E_RNA) where: Base-Base interactions energy: -495.285 where: short stacking energy: -211.648 Base-Backbone interact. energy: 0.444 local terms energy: -206.233077 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -667.249944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.249944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.249944 (E_RNA) where: Base-Base interactions energy: -465.553 where: short stacking energy: -198.742 Base-Backbone interact. energy: -0.212 local terms energy: -201.484844 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -56.135 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -627.931561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.931561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.931561 (E_RNA) where: Base-Base interactions energy: -447.075 where: short stacking energy: -200.489 Base-Backbone interact. energy: -0.147 local terms energy: -180.710187 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -564.965792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965792 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.585 local terms energy: -173.938005 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -24.295 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: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -583.045139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.045139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045139 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.520 local terms energy: -186.603131 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -479.880225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.880225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.880225 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.906 local terms energy: -150.408289 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -13.910 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -405.521844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.521844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.521844 (E_RNA) where: Base-Base interactions energy: -266.723 where: short stacking energy: -118.486 Base-Backbone interact. energy: -1.833 local terms energy: -136.966510 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.037 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -294.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.343845 (E_RNA) where: Base-Base interactions energy: -173.722 where: short stacking energy: -78.751 Base-Backbone interact. energy: -2.463 local terms energy: -118.159297 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -7.520 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -238.961530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.961530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.961530 (E_RNA) where: Base-Base interactions energy: -130.758 where: short stacking energy: -55.744 Base-Backbone interact. energy: -1.437 local terms energy: -106.766889 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -710.075006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.075006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.075006 (E_RNA) where: Base-Base interactions energy: -505.571 where: short stacking energy: -200.832 Base-Backbone interact. energy: -2.200 local terms energy: -202.303858 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -57.278 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -691.926515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.926515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.926515 (E_RNA) where: Base-Base interactions energy: -485.587 where: short stacking energy: -213.172 Base-Backbone interact. energy: -0.007 local terms energy: -206.332443 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -65.550 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -664.843961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.843961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.843961 (E_RNA) where: Base-Base interactions energy: -463.602 where: short stacking energy: -197.673 Base-Backbone interact. energy: -1.231 local terms energy: -200.010856 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -641.240450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.240450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.240450 (E_RNA) where: Base-Base interactions energy: -458.443 where: short stacking energy: -198.127 Base-Backbone interact. energy: -0.629 local terms energy: -182.168338 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -61.171 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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -587.076843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076843 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -179.097 Base-Backbone interact. energy: -0.298 local terms energy: -176.496093 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -54.670 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -553.855404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855404 (E_RNA) where: Base-Base interactions energy: -389.271 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.539 local terms energy: -164.045734 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -501.203290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.203290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.203290 (E_RNA) where: Base-Base interactions energy: -339.358 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.693 local terms energy: -161.152610 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -403.235932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.235932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.235932 (E_RNA) where: Base-Base interactions energy: -259.862 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.903 local terms energy: -142.470923 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -280.398412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.398412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398412 (E_RNA) where: Base-Base interactions energy: -152.168 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.960 local terms energy: -127.269992 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -15.387 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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -231.698798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.698798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.698798 (E_RNA) where: Base-Base interactions energy: -116.156 where: short stacking energy: -70.709 Base-Backbone interact. energy: -1.287 local terms energy: -114.256479 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -692.568427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.568427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.568427 (E_RNA) where: Base-Base interactions energy: -484.048 where: short stacking energy: -205.728 Base-Backbone interact. energy: -0.467 local terms energy: -208.053959 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -706.773079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.773079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.773079 (E_RNA) where: Base-Base interactions energy: -495.955 where: short stacking energy: -216.934 Base-Backbone interact. energy: -0.821 local terms energy: -209.997378 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -64.632 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -665.444408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.444408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.444408 (E_RNA) where: Base-Base interactions energy: -459.509 where: short stacking energy: -187.835 Base-Backbone interact. energy: -1.090 local terms energy: -204.845901 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -602.978769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.978769 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -184.006 Base-Backbone interact. energy: -1.441 local terms energy: -170.684936 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -613.056806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.056806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.056806 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -192.355 Base-Backbone interact. energy: -0.734 local terms energy: -183.089364 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -514.456097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.456097 (E_RNA) where: Base-Base interactions energy: -344.885 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.874 local terms energy: -168.696644 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -561.593078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.593078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593078 (E_RNA) where: Base-Base interactions energy: -386.102 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.360 local terms energy: -175.130693 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.606 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -417.025242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.025242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.025242 (E_RNA) where: Base-Base interactions energy: -288.461 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.631 local terms energy: -127.933865 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -325.254319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.254319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.254319 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -97.633 Base-Backbone interact. energy: -1.653 local terms energy: -131.812420 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -264.233403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.233403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.233403 (E_RNA) where: Base-Base interactions energy: -136.832 where: short stacking energy: -85.306 Base-Backbone interact. energy: -0.145 local terms energy: -127.256366 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -17.907 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -709.883687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.883687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.883687 (E_RNA) where: Base-Base interactions energy: -497.369 where: short stacking energy: -223.187 Base-Backbone interact. energy: -0.234 local terms energy: -212.280588 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -683.390886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.390886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.390886 (E_RNA) where: Base-Base interactions energy: -478.556 where: short stacking energy: -193.500 Base-Backbone interact. energy: -0.352 local terms energy: -204.483294 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -653.354684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.354684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.354684 (E_RNA) where: Base-Base interactions energy: -466.896 where: short stacking energy: -200.894 Base-Backbone interact. energy: -0.680 local terms energy: -185.778976 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.199 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -608.308928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.308928 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -189.023 Base-Backbone interact. energy: 0.366 local terms energy: -174.889064 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -565.690872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690872 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.115 local terms energy: -192.602391 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -52.303 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: 94 Temperature: 1.150000 Total energy: -521.274512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.274512 (E_RNA) where: Base-Base interactions energy: -347.813 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.095 local terms energy: -173.366460 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -527.700929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.700929 (E_RNA) where: Base-Base interactions energy: -361.245 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.734 local terms energy: -165.721576 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -403.620039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.620039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.620039 (E_RNA) where: Base-Base interactions energy: -261.026 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.158 local terms energy: -142.436459 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -20.881 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: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -273.364036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.364036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.364036 (E_RNA) where: Base-Base interactions energy: -129.269 where: short stacking energy: -83.352 Base-Backbone interact. energy: -0.319 local terms energy: -143.775389 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -18.466 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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -298.512928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.512928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.512928 (E_RNA) where: Base-Base interactions energy: -171.094 where: short stacking energy: -97.278 Base-Backbone interact. energy: -0.021 local terms energy: -127.398152 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -696.573437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.573437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.573437 (E_RNA) where: Base-Base interactions energy: -488.454 where: short stacking energy: -222.941 Base-Backbone interact. energy: -0.530 local terms energy: -207.588706 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -64.436 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -682.407049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.407049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.407049 (E_RNA) where: Base-Base interactions energy: -482.526 where: short stacking energy: -200.911 Base-Backbone interact. energy: -0.545 local terms energy: -199.335852 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -55.781 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -649.754485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.754485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.754485 (E_RNA) where: Base-Base interactions energy: -449.093 where: short stacking energy: -211.246 Base-Backbone interact. energy: -1.017 local terms energy: -199.644313 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -597.275923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.275923 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -179.744 Base-Backbone interact. energy: -0.332 local terms energy: -182.661279 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -46.017 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -566.879919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879919 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -180.314 Base-Backbone interact. energy: -1.170 local terms energy: -190.558732 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -581.176282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176282 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -181.907 Base-Backbone interact. energy: -0.561 local terms energy: -172.343143 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -494.219463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219463 (E_RNA) where: Base-Base interactions energy: -330.478 where: short stacking energy: -155.368 Base-Backbone interact. energy: 0.764 local terms energy: -164.505564 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -398.888834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.888834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.888834 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.408 local terms energy: -137.972815 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -259.464077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.464077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.464077 (E_RNA) where: Base-Base interactions energy: -141.559 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.775 local terms energy: -117.130078 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -287.838290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.838290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.838290 (E_RNA) where: Base-Base interactions energy: -167.538 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.745 local terms energy: -119.554835 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -713.953026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.953026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.953026 (E_RNA) where: Base-Base interactions energy: -500.359 where: short stacking energy: -226.359 Base-Backbone interact. energy: -0.974 local terms energy: -212.620484 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -68.449 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -685.772035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.772035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.772035 (E_RNA) where: Base-Base interactions energy: -480.023 where: short stacking energy: -197.240 Base-Backbone interact. energy: 0.770 local terms energy: -206.519398 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -53.466 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: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -648.634098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.634098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.634098 (E_RNA) where: Base-Base interactions energy: -454.546 where: short stacking energy: -196.087 Base-Backbone interact. energy: -0.640 local terms energy: -193.447566 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -580.401371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.401371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.401371 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.590 local terms energy: -177.818002 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -587.494061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494061 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -182.571 Base-Backbone interact. energy: 0.409 local terms energy: -170.735221 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -47.089 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -588.975644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975644 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.176 local terms energy: -190.561428 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -51.057 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: 96 Temperature: 1.200000 Total energy: -552.951586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.951586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951586 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.042 local terms energy: -152.895895 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.210 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -369.464683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.464683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.464683 (E_RNA) where: Base-Base interactions energy: -233.954 where: short stacking energy: -116.271 Base-Backbone interact. energy: -0.527 local terms energy: -134.983647 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -259.446280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.446280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.446280 (E_RNA) where: Base-Base interactions energy: -139.221 where: short stacking energy: -71.770 Base-Backbone interact. energy: -1.146 local terms energy: -119.078953 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -238.777204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777204 (E_RNA) where: Base-Base interactions energy: -126.810 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.294 local terms energy: -111.673492 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -18.629 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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -718.316607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.316607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.316607 (E_RNA) where: Base-Base interactions energy: -498.877 where: short stacking energy: -221.836 Base-Backbone interact. energy: 0.505 local terms energy: -219.944789 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -665.096226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.096226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.096226 (E_RNA) where: Base-Base interactions energy: -457.859 where: short stacking energy: -208.425 Base-Backbone interact. energy: -1.696 local terms energy: -205.541423 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -59.842 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -670.851545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.851545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.851545 (E_RNA) where: Base-Base interactions energy: -476.664 where: short stacking energy: -196.333 Base-Backbone interact. energy: -1.963 local terms energy: -192.225371 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -615.785590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.785590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.785590 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -181.871 Base-Backbone interact. energy: -0.467 local terms energy: -188.450755 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -617.192901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.192901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.192901 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -188.597 Base-Backbone interact. energy: -0.559 local terms energy: -196.559066 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -52.820 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -579.326276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326276 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.070 local terms energy: -183.206910 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.001 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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -527.360501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.360501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.360501 (E_RNA) where: Base-Base interactions energy: -361.758 where: short stacking energy: -171.142 Base-Backbone interact. energy: 1.074 local terms energy: -166.675927 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -415.660743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.660743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.660743 (E_RNA) where: Base-Base interactions energy: -277.222 where: short stacking energy: -122.216 Base-Backbone interact. energy: -1.289 local terms energy: -137.149680 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -28.345 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: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -279.126214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.126214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.126214 (E_RNA) where: Base-Base interactions energy: -149.085 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.841 local terms energy: -129.200570 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -269.263703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.263703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.263703 (E_RNA) where: Base-Base interactions energy: -137.662 where: short stacking energy: -81.343 Base-Backbone interact. energy: 1.110 local terms energy: -132.711077 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -5.992 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -715.395531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.395531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.395531 (E_RNA) where: Base-Base interactions energy: -493.587 where: short stacking energy: -226.510 Base-Backbone interact. energy: -0.043 local terms energy: -221.765646 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -60.325 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -663.629147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.629147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.629147 (E_RNA) where: Base-Base interactions energy: -455.682 where: short stacking energy: -199.443 Base-Backbone interact. energy: -0.230 local terms energy: -207.717839 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -657.871723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.871723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.871723 (E_RNA) where: Base-Base interactions energy: -471.064 where: short stacking energy: -198.937 Base-Backbone interact. energy: 0.030 local terms energy: -186.838157 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -603.639260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639260 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -189.171 Base-Backbone interact. energy: -0.309 local terms energy: -186.672956 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -600.389965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389965 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.234 local terms energy: -175.747041 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -569.645632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645632 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -178.576 Base-Backbone interact. energy: -0.576 local terms energy: -155.340530 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -492.238057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.238057 (E_RNA) where: Base-Base interactions energy: -324.832 where: short stacking energy: -142.304 Base-Backbone interact. energy: -0.831 local terms energy: -166.575512 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -381.939127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.939127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939127 (E_RNA) where: Base-Base interactions energy: -243.651 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.281 local terms energy: -138.007011 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -267.431979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.431979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431979 (E_RNA) where: Base-Base interactions energy: -147.800 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.857 local terms energy: -118.774238 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -258.205481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.205481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205481 (E_RNA) where: Base-Base interactions energy: -155.376 where: short stacking energy: -85.187 Base-Backbone interact. energy: 0.662 local terms energy: -103.492002 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -9.581 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -715.181658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.181658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.181658 (E_RNA) where: Base-Base interactions energy: -496.428 where: short stacking energy: -215.961 Base-Backbone interact. energy: -0.149 local terms energy: -218.605043 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -681.476418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.476418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.476418 (E_RNA) where: Base-Base interactions energy: -475.820 where: short stacking energy: -186.800 Base-Backbone interact. energy: -0.881 local terms energy: -204.774947 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -52.476 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -653.762424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.762424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.762424 (E_RNA) where: Base-Base interactions energy: -459.235 where: short stacking energy: -209.773 Base-Backbone interact. energy: -0.006 local terms energy: -194.521238 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -56.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -616.796046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.796046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.796046 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -188.949 Base-Backbone interact. energy: -0.981 local terms energy: -175.936478 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -575.156204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.156204 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -175.739 Base-Backbone interact. energy: 3.019 local terms energy: -169.932668 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -556.995955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995955 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -172.119 Base-Backbone interact. energy: 0.152 local terms energy: -172.827235 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -490.084492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.084492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.084492 (E_RNA) where: Base-Base interactions energy: -338.167 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.174 local terms energy: -151.742762 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -388.317762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.317762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317762 (E_RNA) where: Base-Base interactions energy: -245.914 where: short stacking energy: -117.821 Base-Backbone interact. energy: 0.142 local terms energy: -142.545402 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -18.306 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -246.366188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.366188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.366188 (E_RNA) where: Base-Base interactions energy: -132.777 where: short stacking energy: -78.479 Base-Backbone interact. energy: -1.218 local terms energy: -112.370871 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -8.532 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: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -291.276396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.276396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.276396 (E_RNA) where: Base-Base interactions energy: -165.944 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.617 local terms energy: -124.715631 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -699.988978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.988978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.988978 (E_RNA) where: Base-Base interactions energy: -482.580 where: short stacking energy: -223.823 Base-Backbone interact. energy: -0.294 local terms energy: -217.114915 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -67.531 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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -668.303157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.303157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.303157 (E_RNA) where: Base-Base interactions energy: -470.604 where: short stacking energy: -187.096 Base-Backbone interact. energy: -1.826 local terms energy: -195.873262 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -52.311 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -645.859247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.859247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.859247 (E_RNA) where: Base-Base interactions energy: -448.147 where: short stacking energy: -199.160 Base-Backbone interact. energy: -0.445 local terms energy: -197.267416 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -618.610527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.610527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.610527 (E_RNA) where: Base-Base interactions energy: -430.964 where: short stacking energy: -189.950 Base-Backbone interact. energy: -0.167 local terms energy: -187.479841 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -50.786 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -613.773496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.773496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.773496 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -191.864 Base-Backbone interact. energy: -0.905 local terms energy: -186.872538 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -588.562346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562346 (E_RNA) where: Base-Base interactions energy: -417.274 where: short stacking energy: -186.373 Base-Backbone interact. energy: -0.648 local terms energy: -170.640095 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -478.694637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.694637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.694637 (E_RNA) where: Base-Base interactions energy: -334.996 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.133 local terms energy: -143.565912 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -18.464 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -381.063134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.063134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.063134 (E_RNA) where: Base-Base interactions energy: -247.885 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.604 local terms energy: -132.574445 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -272.739487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.739487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.739487 (E_RNA) where: Base-Base interactions energy: -146.639 where: short stacking energy: -92.897 Base-Backbone interact. energy: 0.758 local terms energy: -126.858585 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -248.183824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.183824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.183824 (E_RNA) where: Base-Base interactions energy: -132.833 where: short stacking energy: -83.205 Base-Backbone interact. energy: 0.758 local terms energy: -116.108649 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -706.051617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.051617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.051617 (E_RNA) where: Base-Base interactions energy: -496.001 where: short stacking energy: -218.120 Base-Backbone interact. energy: -0.580 local terms energy: -209.470173 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -62.598 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -652.603232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.603232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.603232 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -200.620 Base-Backbone interact. energy: 0.172 local terms energy: -204.415164 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -667.565321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.565321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.565321 (E_RNA) where: Base-Base interactions energy: -478.720 where: short stacking energy: -196.838 Base-Backbone interact. energy: -0.180 local terms energy: -188.664967 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -648.363321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.363321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.363321 (E_RNA) where: Base-Base interactions energy: -451.560 where: short stacking energy: -191.107 Base-Backbone interact. energy: 0.817 local terms energy: -197.620258 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -609.592988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.592988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592988 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -214.229 Base-Backbone interact. energy: -1.056 local terms energy: -187.203298 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -570.361019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361019 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -178.595 Base-Backbone interact. energy: 0.150 local terms energy: -185.541428 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -472.871150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.871150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.871150 (E_RNA) where: Base-Base interactions energy: -312.304 where: short stacking energy: -123.422 Base-Backbone interact. energy: 0.315 local terms energy: -160.882449 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -27.837 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -410.558565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.558565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.558565 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -125.890 Base-Backbone interact. energy: 0.077 local terms energy: -146.860002 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -272.006567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.006567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.006567 (E_RNA) where: Base-Base interactions energy: -146.941 where: short stacking energy: -94.593 Base-Backbone interact. energy: -0.009 local terms energy: -125.056108 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -266.982598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.982598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.982598 (E_RNA) where: Base-Base interactions energy: -135.550 where: short stacking energy: -89.511 Base-Backbone interact. energy: 1.789 local terms energy: -133.221975 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -13.623 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -707.945521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.945521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.945521 (E_RNA) where: Base-Base interactions energy: -491.686 where: short stacking energy: -224.872 Base-Backbone interact. energy: -0.573 local terms energy: -215.686611 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -660.363359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.363359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.363359 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -194.622 Base-Backbone interact. energy: -0.782 local terms energy: -203.630180 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -53.166 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -657.121629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.121629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.121629 (E_RNA) where: Base-Base interactions energy: -457.935 where: short stacking energy: -201.783 Base-Backbone interact. energy: -0.061 local terms energy: -199.125606 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -61.822 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -645.923634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.923634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.923634 (E_RNA) where: Base-Base interactions energy: -452.706 where: short stacking energy: -184.429 Base-Backbone interact. energy: -0.782 local terms energy: -192.434979 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.234 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -612.617192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.617192 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -188.939 Base-Backbone interact. energy: -0.956 local terms energy: -179.414909 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -51.856 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: 102 Temperature: 1.150000 Total energy: -539.526957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.526957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.526957 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.515 local terms energy: -168.572528 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -516.249965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.249965 (E_RNA) where: Base-Base interactions energy: -344.639 where: short stacking energy: -141.670 Base-Backbone interact. energy: 0.394 local terms energy: -172.005001 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -401.098426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.098426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.098426 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -137.255 Base-Backbone interact. energy: 1.560 local terms energy: -142.845906 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -30.427 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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -263.081823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.081823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.081823 (E_RNA) where: Base-Base interactions energy: -151.725 where: short stacking energy: -77.012 Base-Backbone interact. energy: -1.105 local terms energy: -110.252650 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -239.869107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.869107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.869107 (E_RNA) where: Base-Base interactions energy: -134.981 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.582 local terms energy: -104.306390 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -710.228932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.228932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.228932 (E_RNA) where: Base-Base interactions energy: -493.789 where: short stacking energy: -206.653 Base-Backbone interact. energy: 0.556 local terms energy: -216.995932 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -667.921782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.921782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.921782 (E_RNA) where: Base-Base interactions energy: -467.586 where: short stacking energy: -217.929 Base-Backbone interact. energy: -0.008 local terms energy: -200.328185 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -658.634216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.634216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.634216 (E_RNA) where: Base-Base interactions energy: -456.708 where: short stacking energy: -206.610 Base-Backbone interact. energy: -0.451 local terms energy: -201.474979 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -645.792263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.792263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.792263 (E_RNA) where: Base-Base interactions energy: -450.378 where: short stacking energy: -197.428 Base-Backbone interact. energy: -1.027 local terms energy: -194.387237 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -50.620 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: 103 Temperature: 1.100000 Total energy: -611.277499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.277499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.277499 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -189.269 Base-Backbone interact. energy: -0.653 local terms energy: -184.446117 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -54.415 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -559.031735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031735 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -171.905 Base-Backbone interact. energy: 0.128 local terms energy: -185.442808 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.124 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -532.650424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.650424 (E_RNA) where: Base-Base interactions energy: -361.359 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.207 local terms energy: -171.085129 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -408.221642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.221642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.221642 (E_RNA) where: Base-Base interactions energy: -262.899 where: short stacking energy: -123.832 Base-Backbone interact. energy: -0.346 local terms energy: -144.976740 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -26.092 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: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -269.326901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.326901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.326901 (E_RNA) where: Base-Base interactions energy: -137.258 where: short stacking energy: -87.048 Base-Backbone interact. energy: 0.340 local terms energy: -132.408981 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -272.104946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.104946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.104946 (E_RNA) where: Base-Base interactions energy: -155.099 where: short stacking energy: -67.586 Base-Backbone interact. energy: -0.165 local terms energy: -116.840525 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -716.903066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.903066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.903066 (E_RNA) where: Base-Base interactions energy: -505.780 where: short stacking energy: -220.367 Base-Backbone interact. energy: -0.483 local terms energy: -210.639800 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -63.449 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -659.166863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.166863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.166863 (E_RNA) where: Base-Base interactions energy: -456.371 where: short stacking energy: -205.163 Base-Backbone interact. energy: -1.198 local terms energy: -201.597616 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -654.521245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.521245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.521245 (E_RNA) where: Base-Base interactions energy: -456.926 where: short stacking energy: -188.715 Base-Backbone interact. energy: -1.664 local terms energy: -195.930794 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -658.214967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.214967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.214967 (E_RNA) where: Base-Base interactions energy: -448.200 where: short stacking energy: -202.467 Base-Backbone interact. energy: -0.812 local terms energy: -209.203344 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -592.756587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756587 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -190.652 Base-Backbone interact. energy: 1.046 local terms energy: -189.886122 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -548.123640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.123640 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -188.283 Base-Backbone interact. energy: 0.649 local terms energy: -172.100032 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -520.430233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.430233 (E_RNA) where: Base-Base interactions energy: -360.862 where: short stacking energy: -158.795 Base-Backbone interact. energy: 0.201 local terms energy: -159.769571 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -417.151340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.151340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.151340 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -130.362 Base-Backbone interact. energy: 0.720 local terms energy: -167.169492 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -27.276 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -309.672610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.672610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.672610 (E_RNA) where: Base-Base interactions energy: -186.229 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.998 local terms energy: -122.446032 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -263.277574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.277574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.277574 (E_RNA) where: Base-Base interactions energy: -149.848 where: short stacking energy: -63.837 Base-Backbone interact. energy: -0.941 local terms energy: -112.488465 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -5.837 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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -719.407779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.407779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.407779 (E_RNA) where: Base-Base interactions energy: -506.367 where: short stacking energy: -228.071 Base-Backbone interact. energy: -0.683 local terms energy: -212.357488 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -673.270152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.270152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.270152 (E_RNA) where: Base-Base interactions energy: -484.803 where: short stacking energy: -203.456 Base-Backbone interact. energy: -0.270 local terms energy: -188.196351 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -647.340181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.340181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.340181 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -201.093 Base-Backbone interact. energy: -0.335 local terms energy: -197.699673 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -57.366 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: 105 Temperature: 1.050000 Total energy: -601.798090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798090 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -179.737 Base-Backbone interact. energy: -0.899 local terms energy: -186.260175 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -618.909569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.909569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.909569 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -195.524 Base-Backbone interact. energy: -0.420 local terms energy: -181.498522 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -566.260304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.260304 (E_RNA) where: Base-Base interactions energy: -378.116 where: short stacking energy: -178.755 Base-Backbone interact. energy: -0.579 local terms energy: -187.564389 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -54.242 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: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -522.384260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.384260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.384260 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -161.739 Base-Backbone interact. energy: 2.234 local terms energy: -151.149978 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -399.379735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.379735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.379735 (E_RNA) where: Base-Base interactions energy: -270.343 where: short stacking energy: -125.479 Base-Backbone interact. energy: 1.431 local terms energy: -130.468037 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -304.252745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.252745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.252745 (E_RNA) where: Base-Base interactions energy: -183.877 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.946 local terms energy: -119.429740 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -16.220 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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -270.191569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.191569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.191569 (E_RNA) where: Base-Base interactions energy: -163.336 where: short stacking energy: -86.592 Base-Backbone interact. energy: 1.402 local terms energy: -108.256956 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -6.143 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -709.756286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.756286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.756286 (E_RNA) where: Base-Base interactions energy: -498.879 where: short stacking energy: -228.912 Base-Backbone interact. energy: -0.396 local terms energy: -210.480957 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -678.909155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.909155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.909155 (E_RNA) where: Base-Base interactions energy: -484.394 where: short stacking energy: -196.352 Base-Backbone interact. energy: 0.648 local terms energy: -195.163083 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -628.815855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.815855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.815855 (E_RNA) where: Base-Base interactions energy: -447.755 where: short stacking energy: -199.688 Base-Backbone interact. energy: -0.203 local terms energy: -180.858399 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -606.424115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424115 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -185.085 Base-Backbone interact. energy: 4.872 local terms energy: -193.203419 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -626.068997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.068997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.068997 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -190.762 Base-Backbone interact. energy: -0.283 local terms energy: -186.855055 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -557.024694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.024694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024694 (E_RNA) where: Base-Base interactions energy: -372.404 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.793 local terms energy: -183.827738 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -534.130565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.130565 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.379 local terms energy: -134.479672 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.523 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: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -432.371044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.371044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.371044 (E_RNA) where: Base-Base interactions energy: -286.401 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.987 local terms energy: -144.982556 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -309.081333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.081333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.081333 (E_RNA) where: Base-Base interactions energy: -169.549 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.505 local terms energy: -139.027307 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -269.727330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.727330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.727330 (E_RNA) where: Base-Base interactions energy: -143.576 where: short stacking energy: -74.058 Base-Backbone interact. energy: 0.743 local terms energy: -126.894363 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -718.945835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.945835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.945835 (E_RNA) where: Base-Base interactions energy: -505.084 where: short stacking energy: -224.953 Base-Backbone interact. energy: -1.461 local terms energy: -212.400629 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -648.701175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.701175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.701175 (E_RNA) where: Base-Base interactions energy: -453.072 where: short stacking energy: -200.849 Base-Backbone interact. energy: -0.419 local terms energy: -195.210431 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -665.534449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.534449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.534449 (E_RNA) where: Base-Base interactions energy: -469.012 where: short stacking energy: -200.818 Base-Backbone interact. energy: -1.156 local terms energy: -195.365541 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -639.001842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.001842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.001842 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -180.108 Base-Backbone interact. energy: -0.622 local terms energy: -198.908395 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -48.648 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: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -583.184490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.184490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.184490 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -191.255 Base-Backbone interact. energy: -0.500 local terms energy: -180.302779 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -51.249 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -572.958761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958761 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -175.793 Base-Backbone interact. energy: -0.551 local terms energy: -186.188273 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -548.747678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.747678 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -166.585 Base-Backbone interact. energy: -1.758 local terms energy: -157.523898 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -428.659981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.659981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.659981 (E_RNA) where: Base-Base interactions energy: -276.383 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.288 local terms energy: -151.989338 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -268.818161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.818161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.818161 (E_RNA) where: Base-Base interactions energy: -152.625 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.128 local terms energy: -116.064756 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -16.210 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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -278.664924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.664924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.664924 (E_RNA) where: Base-Base interactions energy: -156.507 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.264 local terms energy: -121.893779 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: 0.597 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -701.190967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.190967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.190967 (E_RNA) where: Base-Base interactions energy: -497.425 where: short stacking energy: -215.101 Base-Backbone interact. energy: -1.337 local terms energy: -202.428985 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -652.144691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.144691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.144691 (E_RNA) where: Base-Base interactions energy: -460.755 where: short stacking energy: -201.357 Base-Backbone interact. energy: -1.080 local terms energy: -190.310325 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -670.198457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.198457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.198457 (E_RNA) where: Base-Base interactions energy: -469.416 where: short stacking energy: -200.748 Base-Backbone interact. energy: -0.986 local terms energy: -199.796872 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -636.681807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.681807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.681807 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -198.331 Base-Backbone interact. energy: -2.015 local terms energy: -196.524504 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -574.386078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386078 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -173.607 Base-Backbone interact. energy: -1.183 local terms energy: -182.071804 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -584.365549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365549 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.036 local terms energy: -176.377422 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -577.337080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.337080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337080 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.235 local terms energy: -176.942660 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -411.020290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.020290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.020290 (E_RNA) where: Base-Base interactions energy: -280.666 where: short stacking energy: -133.541 Base-Backbone interact. energy: 3.766 local terms energy: -134.120038 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -267.825346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.825346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.825346 (E_RNA) where: Base-Base interactions energy: -140.387 where: short stacking energy: -70.978 Base-Backbone interact. energy: 1.118 local terms energy: -128.556667 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -287.301455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.301455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.301455 (E_RNA) where: Base-Base interactions energy: -170.385 where: short stacking energy: -88.841 Base-Backbone interact. energy: 0.360 local terms energy: -117.276559 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -10.516 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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -707.361450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.361450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.361450 (E_RNA) where: Base-Base interactions energy: -496.415 where: short stacking energy: -221.837 Base-Backbone interact. energy: -0.005 local terms energy: -210.941671 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -68.199 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -656.889010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.889010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.889010 (E_RNA) where: Base-Base interactions energy: -457.670 where: short stacking energy: -206.445 Base-Backbone interact. energy: -0.182 local terms energy: -199.036429 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -664.368424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.368424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.368424 (E_RNA) where: Base-Base interactions energy: -480.665 where: short stacking energy: -189.560 Base-Backbone interact. energy: -1.221 local terms energy: -182.481616 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.002 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -633.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.850649 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -186.224 Base-Backbone interact. energy: -1.477 local terms energy: -194.929840 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -584.669083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669083 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -186.803 Base-Backbone interact. energy: -0.171 local terms energy: -193.918329 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -57.121 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -590.491866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491866 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -187.735 Base-Backbone interact. energy: -1.182 local terms energy: -168.167589 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -575.130986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130986 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -182.429 Base-Backbone interact. energy: -0.242 local terms energy: -166.507182 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -396.138384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.138384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.138384 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.438 local terms energy: -134.042787 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -280.582414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.582414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.582414 (E_RNA) where: Base-Base interactions energy: -155.869 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.476 local terms energy: -124.237205 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -268.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.785757 (E_RNA) where: Base-Base interactions energy: -142.028 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.982 local terms energy: -125.775644 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -685.636131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.636131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.636131 (E_RNA) where: Base-Base interactions energy: -469.049 where: short stacking energy: -217.068 Base-Backbone interact. energy: -0.208 local terms energy: -216.378973 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -702.494226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.494226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.494226 (E_RNA) where: Base-Base interactions energy: -485.850 where: short stacking energy: -226.577 Base-Backbone interact. energy: -0.051 local terms energy: -216.594049 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -643.496554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.496554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.496554 (E_RNA) where: Base-Base interactions energy: -454.616 where: short stacking energy: -177.137 Base-Backbone interact. energy: -2.215 local terms energy: -186.665834 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -635.862674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.862674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.862674 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -189.099 Base-Backbone interact. energy: -0.654 local terms energy: -190.847580 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -603.225178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.225178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225178 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -185.406 Base-Backbone interact. energy: -0.845 local terms energy: -175.760685 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -568.008504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.008504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008504 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -176.990 Base-Backbone interact. energy: -0.116 local terms energy: -191.530909 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -574.355515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355515 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.246 local terms energy: -164.044481 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -361.359739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.359739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359739 (E_RNA) where: Base-Base interactions energy: -236.446 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.354 local terms energy: -124.559528 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -268.860477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.860477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.860477 (E_RNA) where: Base-Base interactions energy: -132.928 where: short stacking energy: -85.204 Base-Backbone interact. energy: -1.767 local terms energy: -134.165749 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -16.759 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -266.699388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.699388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.699388 (E_RNA) where: Base-Base interactions energy: -156.399 where: short stacking energy: -100.239 Base-Backbone interact. energy: -0.628 local terms energy: -109.671528 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -675.335322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.335322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.335322 (E_RNA) where: Base-Base interactions energy: -463.781 where: short stacking energy: -211.181 Base-Backbone interact. energy: -0.185 local terms energy: -211.368943 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -58.799 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -697.248108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.248108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.248108 (E_RNA) where: Base-Base interactions energy: -478.900 where: short stacking energy: -208.489 Base-Backbone interact. energy: -0.373 local terms energy: -217.975489 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -64.621 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -669.967074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.967074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.967074 (E_RNA) where: Base-Base interactions energy: -475.534 where: short stacking energy: -197.458 Base-Backbone interact. energy: -0.930 local terms energy: -193.502276 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -54.396 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -635.407412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.407412 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -189.972 Base-Backbone interact. energy: -1.973 local terms energy: -187.385956 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -60.089 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: 111 Temperature: 1.100000 Total energy: -598.307413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307413 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -179.764 Base-Backbone interact. energy: 0.195 local terms energy: -187.218802 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -599.248119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.248119 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -187.759 Base-Backbone interact. energy: -0.662 local terms energy: -168.739086 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.739 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -553.998836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998836 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.634 local terms energy: -176.762614 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -392.152037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.152037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.152037 (E_RNA) where: Base-Base interactions energy: -253.711 where: short stacking energy: -117.612 Base-Backbone interact. energy: 0.822 local terms energy: -139.263052 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -247.424048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.424048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.424048 (E_RNA) where: Base-Base interactions energy: -125.929 where: short stacking energy: -88.024 Base-Backbone interact. energy: -2.855 local terms energy: -118.640211 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -27.649 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -247.680907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.680907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.680907 (E_RNA) where: Base-Base interactions energy: -137.823 where: short stacking energy: -85.329 Base-Backbone interact. energy: 2.257 local terms energy: -112.114844 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -5.184 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -706.853821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.853821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.853821 (E_RNA) where: Base-Base interactions energy: -500.449 where: short stacking energy: -221.394 Base-Backbone interact. energy: -0.617 local terms energy: -205.787978 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -666.492204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.492204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.492204 (E_RNA) where: Base-Base interactions energy: -468.776 where: short stacking energy: -217.103 Base-Backbone interact. energy: -0.988 local terms energy: -196.728591 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -644.197759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.197759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.197759 (E_RNA) where: Base-Base interactions energy: -447.385 where: short stacking energy: -181.095 Base-Backbone interact. energy: -1.561 local terms energy: -195.251845 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -645.702840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.702840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.702840 (E_RNA) where: Base-Base interactions energy: -458.321 where: short stacking energy: -187.611 Base-Backbone interact. energy: -0.375 local terms energy: -187.006243 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -611.991231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.991231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.991231 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.733 local terms energy: -183.572694 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -601.189524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189524 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -173.125 Base-Backbone interact. energy: -1.067 local terms energy: -191.246435 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -52.589 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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -534.569995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.569995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.569995 (E_RNA) where: Base-Base interactions energy: -345.770 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.986 local terms energy: -187.814366 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -411.041933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.041933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.041933 (E_RNA) where: Base-Base interactions energy: -259.930 where: short stacking energy: -118.876 Base-Backbone interact. energy: 0.819 local terms energy: -151.930755 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -271.988301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.988301 (E_RNA) where: Base-Base interactions energy: -142.057 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.386 local terms energy: -129.545485 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -15.850 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: 112 Temperature: 1.350000 Total energy: -180.872077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.872077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.872077 (E_RNA) where: Base-Base interactions energy: -70.470 where: short stacking energy: -67.165 Base-Backbone interact. energy: -1.937 local terms energy: -108.465516 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: 0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -711.371912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.371912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.371912 (E_RNA) where: Base-Base interactions energy: -493.809 where: short stacking energy: -216.374 Base-Backbone interact. energy: -0.004 local terms energy: -217.558634 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -664.549040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.549040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.549040 (E_RNA) where: Base-Base interactions energy: -465.454 where: short stacking energy: -216.560 Base-Backbone interact. energy: 0.401 local terms energy: -199.495988 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -59.137 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -649.007239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.007239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.007239 (E_RNA) where: Base-Base interactions energy: -457.821 where: short stacking energy: -201.134 Base-Backbone interact. energy: -0.703 local terms energy: -190.482668 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -59.323 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -662.760491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.760491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.760491 (E_RNA) where: Base-Base interactions energy: -469.612 where: short stacking energy: -202.789 Base-Backbone interact. energy: -1.556 local terms energy: -191.592957 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -588.280938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280938 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.214 local terms energy: -180.489627 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -48.926 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -590.459754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.459754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459754 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.638 local terms energy: -182.117403 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -545.123504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.123504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123504 (E_RNA) where: Base-Base interactions energy: -367.653 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.669 local terms energy: -176.801337 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.669 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -422.935282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.935282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.935282 (E_RNA) where: Base-Base interactions energy: -276.280 where: short stacking energy: -121.033 Base-Backbone interact. energy: 0.222 local terms energy: -146.877238 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.338 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: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -273.915615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.915615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.915615 (E_RNA) where: Base-Base interactions energy: -158.842 where: short stacking energy: -79.804 Base-Backbone interact. energy: 1.237 local terms energy: -116.309886 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -197.532462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.532462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.532462 (E_RNA) where: Base-Base interactions energy: -86.448 where: short stacking energy: -74.820 Base-Backbone interact. energy: -0.066 local terms energy: -111.018517 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -4.890 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -709.223863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.223863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.223863 (E_RNA) where: Base-Base interactions energy: -478.689 where: short stacking energy: -215.742 Base-Backbone interact. energy: -0.149 local terms energy: -230.386831 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -663.608414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.608414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.608414 (E_RNA) where: Base-Base interactions energy: -465.742 where: short stacking energy: -207.099 Base-Backbone interact. energy: 0.625 local terms energy: -198.491339 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -666.792297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.792297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.792297 (E_RNA) where: Base-Base interactions energy: -481.546 where: short stacking energy: -202.356 Base-Backbone interact. energy: 3.680 local terms energy: -188.926977 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -54.268 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -615.717473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.717473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.717473 (E_RNA) where: Base-Base interactions energy: -447.523 where: short stacking energy: -192.775 Base-Backbone interact. energy: -0.597 local terms energy: -167.597516 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -595.957664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957664 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -180.058 Base-Backbone interact. energy: -0.791 local terms energy: -181.437522 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -582.702578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702578 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.887 local terms energy: -164.733219 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -546.301846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.301846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.301846 (E_RNA) where: Base-Base interactions energy: -377.881 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.245 local terms energy: -168.175720 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -44.242 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -406.244585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.244585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.244585 (E_RNA) where: Base-Base interactions energy: -268.239 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.992 local terms energy: -137.012967 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -200.813082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.813082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.813082 (E_RNA) where: Base-Base interactions energy: -98.151 where: short stacking energy: -66.917 Base-Backbone interact. energy: -1.451 local terms energy: -101.211975 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -266.092964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.092964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.092964 (E_RNA) where: Base-Base interactions energy: -137.623 where: short stacking energy: -83.674 Base-Backbone interact. energy: 0.054 local terms energy: -128.524864 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -706.759418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.759418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.759418 (E_RNA) where: Base-Base interactions energy: -499.844 where: short stacking energy: -222.611 Base-Backbone interact. energy: -0.842 local terms energy: -206.072881 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -670.550714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.550714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.550714 (E_RNA) where: Base-Base interactions energy: -459.245 where: short stacking energy: -206.874 Base-Backbone interact. energy: -0.008 local terms energy: -211.297382 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -669.571521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.571521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.571521 (E_RNA) where: Base-Base interactions energy: -479.983 where: short stacking energy: -196.096 Base-Backbone interact. energy: -0.904 local terms energy: -188.684268 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -627.371819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.371819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.371819 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -190.189 Base-Backbone interact. energy: -0.801 local terms energy: -194.247821 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -54.437 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: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -596.804414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804414 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -176.245 Base-Backbone interact. energy: -0.476 local terms energy: -178.867821 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -591.790454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790454 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -191.223 Base-Backbone interact. energy: -0.573 local terms energy: -170.656841 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -536.469280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469280 (E_RNA) where: Base-Base interactions energy: -361.042 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.637 local terms energy: -174.790253 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -42.293 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -381.968771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.968771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.968771 (E_RNA) where: Base-Base interactions energy: -250.911 where: short stacking energy: -120.484 Base-Backbone interact. energy: 0.500 local terms energy: -131.557904 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -23.138 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -203.395768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.395768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.395768 (E_RNA) where: Base-Base interactions energy: -79.550 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.177 local terms energy: -123.669057 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -283.173593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.173593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.173593 (E_RNA) where: Base-Base interactions energy: -166.848 where: short stacking energy: -80.391 Base-Backbone interact. energy: -0.764 local terms energy: -115.562479 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -702.058565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.058565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.058565 (E_RNA) where: Base-Base interactions energy: -505.705 where: short stacking energy: -213.907 Base-Backbone interact. energy: -0.789 local terms energy: -195.563976 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -58.706 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -674.864839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.864839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.864839 (E_RNA) where: Base-Base interactions energy: -466.175 where: short stacking energy: -206.178 Base-Backbone interact. energy: -0.286 local terms energy: -208.403790 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -650.763704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.763704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.763704 (E_RNA) where: Base-Base interactions energy: -474.597 where: short stacking energy: -194.332 Base-Backbone interact. energy: -1.471 local terms energy: -174.695407 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -51.151 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -622.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.227275 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -178.979 Base-Backbone interact. energy: -0.412 local terms energy: -186.736806 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -57.559 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -602.034041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034041 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -188.067 Base-Backbone interact. energy: -0.759 local terms energy: -175.715033 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.113 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -567.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.439160 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -171.589 Base-Backbone interact. energy: 0.771 local terms energy: -174.791737 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -513.105048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.105048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.105048 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -157.514 Base-Backbone interact. energy: -1.091 local terms energy: -164.892151 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -362.608968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.608968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.608968 (E_RNA) where: Base-Base interactions energy: -233.107 where: short stacking energy: -119.709 Base-Backbone interact. energy: 0.024 local terms energy: -129.526441 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -28.355 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: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -250.222309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.222309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.222309 (E_RNA) where: Base-Base interactions energy: -125.110 where: short stacking energy: -78.194 Base-Backbone interact. energy: 0.654 local terms energy: -125.767283 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -197.991064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.991064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.991064 (E_RNA) where: Base-Base interactions energy: -77.109 where: short stacking energy: -79.042 Base-Backbone interact. energy: -1.257 local terms energy: -119.624481 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -4.571 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -701.594848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.594848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.594848 (E_RNA) where: Base-Base interactions energy: -485.730 where: short stacking energy: -217.787 Base-Backbone interact. energy: -0.591 local terms energy: -215.274595 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -68.146 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -660.651378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.651378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.651378 (E_RNA) where: Base-Base interactions energy: -460.462 where: short stacking energy: -211.934 Base-Backbone interact. energy: -0.522 local terms energy: -199.667154 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -661.311605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.311605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.311605 (E_RNA) where: Base-Base interactions energy: -459.579 where: short stacking energy: -194.295 Base-Backbone interact. energy: -0.942 local terms energy: -200.790404 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -53.175 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -613.775392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.775392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.775392 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.266 local terms energy: -196.832910 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -616.581817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.581817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.581817 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.620 local terms energy: -176.774149 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -572.554642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554642 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -176.831 Base-Backbone interact. energy: -0.329 local terms energy: -169.259776 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -18.067 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: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -564.524956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.524956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524956 (E_RNA) where: Base-Base interactions energy: -396.636 where: short stacking energy: -194.408 Base-Backbone interact. energy: -0.355 local terms energy: -167.533468 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -379.892296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.892296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.892296 (E_RNA) where: Base-Base interactions energy: -237.737 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.474 local terms energy: -141.681364 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -294.792811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.792811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.792811 (E_RNA) where: Base-Base interactions energy: -177.139 where: short stacking energy: -97.460 Base-Backbone interact. energy: 3.322 local terms energy: -120.976215 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -225.495968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.495968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.495968 (E_RNA) where: Base-Base interactions energy: -136.572 where: short stacking energy: -100.051 Base-Backbone interact. energy: 2.243 local terms energy: -91.167593 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -700.780899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.780899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.780899 (E_RNA) where: Base-Base interactions energy: -494.560 where: short stacking energy: -222.370 Base-Backbone interact. energy: -0.468 local terms energy: -205.752899 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -672.754316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.754316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.754316 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -208.303 Base-Backbone interact. energy: -0.812 local terms energy: -220.711061 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -660.365386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.365386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.365386 (E_RNA) where: Base-Base interactions energy: -466.038 where: short stacking energy: -204.940 Base-Backbone interact. energy: -1.224 local terms energy: -193.102907 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -620.341425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.341425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.341425 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -183.498 Base-Backbone interact. energy: -0.140 local terms energy: -192.032274 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -627.095545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.095545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.095545 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -185.310 Base-Backbone interact. energy: -0.651 local terms energy: -193.798402 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -56.089 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -538.127606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.127606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127606 (E_RNA) where: Base-Base interactions energy: -376.453 where: short stacking energy: -160.409 Base-Backbone interact. energy: -1.381 local terms energy: -160.294214 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -550.600321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600321 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -173.654 Base-Backbone interact. energy: -1.778 local terms energy: -172.649087 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -386.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.047498 (E_RNA) where: Base-Base interactions energy: -242.128 where: short stacking energy: -122.777 Base-Backbone interact. energy: 0.936 local terms energy: -144.855924 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -29.033 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -298.243591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.243591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.243591 (E_RNA) where: Base-Base interactions energy: -178.846 where: short stacking energy: -104.544 Base-Backbone interact. energy: 2.348 local terms energy: -121.745199 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -228.160360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.160360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.160360 (E_RNA) where: Base-Base interactions energy: -102.731 where: short stacking energy: -64.168 Base-Backbone interact. energy: 0.622 local terms energy: -126.051330 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -4.448 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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -698.725654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.725654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.725654 (E_RNA) where: Base-Base interactions energy: -489.939 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.812 local terms energy: -207.973999 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -655.764941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.764941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.764941 (E_RNA) where: Base-Base interactions energy: -460.279 where: short stacking energy: -212.241 Base-Backbone interact. energy: -0.432 local terms energy: -195.054291 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -60.700 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: 119 Temperature: 1.000000 Total energy: -652.000624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.000624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.000624 (E_RNA) where: Base-Base interactions energy: -482.333 where: short stacking energy: -202.101 Base-Backbone interact. energy: 0.134 local terms energy: -169.801910 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -610.759623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.759623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759623 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -192.044 Base-Backbone interact. energy: 0.660 local terms energy: -180.793355 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -50.955 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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -589.951886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951886 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -172.312 Base-Backbone interact. energy: -1.041 local terms energy: -181.884379 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -559.878252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.878252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878252 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -160.591 Base-Backbone interact. energy: -1.649 local terms energy: -174.254742 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -40.816 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -552.194877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194877 (E_RNA) where: Base-Base interactions energy: -368.822 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.741 local terms energy: -182.631868 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -398.621639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.621639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.621639 (E_RNA) where: Base-Base interactions energy: -239.994 where: short stacking energy: -115.831 Base-Backbone interact. energy: 1.381 local terms energy: -160.008638 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -251.623326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.623326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.623326 (E_RNA) where: Base-Base interactions energy: -147.291 where: short stacking energy: -80.561 Base-Backbone interact. energy: -1.401 local terms energy: -102.931488 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -242.270438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.270438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.270438 (E_RNA) where: Base-Base interactions energy: -119.453 where: short stacking energy: -80.689 Base-Backbone interact. energy: 4.146 local terms energy: -126.963532 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -697.901667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.901667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.901667 (E_RNA) where: Base-Base interactions energy: -484.532 where: short stacking energy: -211.689 Base-Backbone interact. energy: 0.596 local terms energy: -213.965925 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -661.835499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.835499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.835499 (E_RNA) where: Base-Base interactions energy: -459.601 where: short stacking energy: -208.329 Base-Backbone interact. energy: -0.026 local terms energy: -202.208863 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -626.505482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.505482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.505482 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -190.119 Base-Backbone interact. energy: 0.387 local terms energy: -180.275262 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -653.058473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.058473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.058473 (E_RNA) where: Base-Base interactions energy: -467.280 where: short stacking energy: -199.088 Base-Backbone interact. energy: -2.805 local terms energy: -182.973252 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -557.854558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.854558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.854558 (E_RNA) where: Base-Base interactions energy: -373.951 where: short stacking energy: -169.978 Base-Backbone interact. energy: 0.388 local terms energy: -184.291545 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -596.929624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929624 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.588 local terms energy: -182.078795 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -561.660412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.660412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660412 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -186.413 Base-Backbone interact. energy: -0.599 local terms energy: -166.332396 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -58.656 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -405.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.615537 (E_RNA) where: Base-Base interactions energy: -278.513 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.637 local terms energy: -126.465578 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -257.915509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.915509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.915509 (E_RNA) where: Base-Base interactions energy: -132.691 where: short stacking energy: -97.128 Base-Backbone interact. energy: -0.183 local terms energy: -125.041265 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -10.971 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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -252.119036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.119036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.119036 (E_RNA) where: Base-Base interactions energy: -140.118 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.697 local terms energy: -111.304391 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -4.319 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -705.165355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.165355 (E_RNA) where: Base-Base interactions energy: -493.773 where: short stacking energy: -216.720 Base-Backbone interact. energy: -0.495 local terms energy: -210.897277 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -664.492441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.492441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.492441 (E_RNA) where: Base-Base interactions energy: -468.372 where: short stacking energy: -202.412 Base-Backbone interact. energy: 2.899 local terms energy: -199.019575 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -625.049421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.049421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.049421 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.913 local terms energy: -183.697750 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -660.537976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.537976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.537976 (E_RNA) where: Base-Base interactions energy: -469.371 where: short stacking energy: -193.640 Base-Backbone interact. energy: -2.668 local terms energy: -188.498819 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -574.571782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571782 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -187.391 Base-Backbone interact. energy: -0.739 local terms energy: -187.631721 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -56.361 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -597.016181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.016181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016181 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.650 local terms energy: -183.704476 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -51.900 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -568.486361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486361 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -164.619 Base-Backbone interact. energy: 1.697 local terms energy: -175.684492 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -29.481 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -284.365781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.365781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.365781 (E_RNA) where: Base-Base interactions energy: -169.691 where: short stacking energy: -100.592 Base-Backbone interact. energy: -0.370 local terms energy: -114.304757 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -375.138948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.138948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.138948 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.598 local terms energy: -139.654878 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -250.489090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.489090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.489090 (E_RNA) where: Base-Base interactions energy: -134.250 where: short stacking energy: -66.574 Base-Backbone interact. energy: -1.379 local terms energy: -114.859988 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.226 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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -716.942985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.942985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.942985 (E_RNA) where: Base-Base interactions energy: -503.856 where: short stacking energy: -232.063 Base-Backbone interact. energy: -0.306 local terms energy: -212.780363 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -669.409820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.409820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.409820 (E_RNA) where: Base-Base interactions energy: -474.334 where: short stacking energy: -206.775 Base-Backbone interact. energy: -0.140 local terms energy: -194.935387 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -53.201 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: 122 Temperature: 1.000000 Total energy: -656.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.787886 (E_RNA) where: Base-Base interactions energy: -467.466 where: short stacking energy: -185.912 Base-Backbone interact. energy: -0.281 local terms energy: -189.040252 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -49.780 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -614.250174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.250174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.250174 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -186.200 Base-Backbone interact. energy: -0.237 local terms energy: -175.867872 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -613.894203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.894203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.894203 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -187.184 Base-Backbone interact. energy: -0.101 local terms energy: -189.043292 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -555.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896322 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -163.696 Base-Backbone interact. energy: -1.497 local terms energy: -184.105839 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -588.280216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280216 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -182.640 Base-Backbone interact. energy: -0.202 local terms energy: -175.583754 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -284.901547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.901547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.901547 (E_RNA) where: Base-Base interactions energy: -161.083 where: short stacking energy: -101.576 Base-Backbone interact. energy: -1.436 local terms energy: -122.382642 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -372.780802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.780802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.780802 (E_RNA) where: Base-Base interactions energy: -235.464 where: short stacking energy: -119.560 Base-Backbone interact. energy: -0.539 local terms energy: -136.778161 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -27.957 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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -250.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.417450 (E_RNA) where: Base-Base interactions energy: -119.260 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.900 local terms energy: -130.257672 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -6.223 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -709.857253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.857253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.857253 (E_RNA) where: Base-Base interactions energy: -513.660 where: short stacking energy: -227.140 Base-Backbone interact. energy: -0.573 local terms energy: -195.624235 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -59.837 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: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -664.889959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.889959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.889959 (E_RNA) where: Base-Base interactions energy: -469.382 where: short stacking energy: -193.205 Base-Backbone interact. energy: -0.337 local terms energy: -195.171114 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -655.180694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.180694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.180694 (E_RNA) where: Base-Base interactions energy: -455.404 where: short stacking energy: -211.761 Base-Backbone interact. energy: -0.236 local terms energy: -199.540183 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -630.102274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.102274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.102274 (E_RNA) where: Base-Base interactions energy: -448.735 where: short stacking energy: -190.064 Base-Backbone interact. energy: -0.269 local terms energy: -181.098292 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -605.764891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.764891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.764891 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -178.251 Base-Backbone interact. energy: -1.158 local terms energy: -193.715985 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -596.361262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361262 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -183.206 Base-Backbone interact. energy: -0.345 local terms energy: -170.915708 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -546.816259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816259 (E_RNA) where: Base-Base interactions energy: -368.861 where: short stacking energy: -171.045 Base-Backbone interact. energy: -2.645 local terms energy: -175.310299 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -397.788601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.788601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.788601 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -128.963 Base-Backbone interact. energy: 0.026 local terms energy: -143.024268 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -15.466 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -261.270253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.270253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.270253 (E_RNA) where: Base-Base interactions energy: -132.603 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.103 local terms energy: -128.564257 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -10.660 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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -278.693446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.693446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.693446 (E_RNA) where: Base-Base interactions energy: -160.390 where: short stacking energy: -105.777 Base-Backbone interact. energy: 1.383 local terms energy: -119.685924 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -15.718 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: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -702.127359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.127359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.127359 (E_RNA) where: Base-Base interactions energy: -497.836 where: short stacking energy: -216.102 Base-Backbone interact. energy: -0.698 local terms energy: -203.593672 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -684.274704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.274704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.274704 (E_RNA) where: Base-Base interactions energy: -495.580 where: short stacking energy: -205.126 Base-Backbone interact. energy: 0.222 local terms energy: -188.916673 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -645.430734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.430734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.430734 (E_RNA) where: Base-Base interactions energy: -449.480 where: short stacking energy: -187.872 Base-Backbone interact. energy: -0.030 local terms energy: -195.921322 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.942 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -629.707699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.707699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.707699 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.103 local terms energy: -186.780611 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -607.701880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701880 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -193.608 Base-Backbone interact. energy: 1.856 local terms energy: -191.029390 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -58.363 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -609.573667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.573667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.573667 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -180.715 Base-Backbone interact. energy: -1.104 local terms energy: -187.458623 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -546.523042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523042 (E_RNA) where: Base-Base interactions energy: -375.365 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.471 local terms energy: -170.687082 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -380.692377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.692377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.692377 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.060 local terms energy: -122.404366 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -279.908147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.908147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.908147 (E_RNA) where: Base-Base interactions energy: -143.438 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.358 local terms energy: -136.111243 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -243.643044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.643044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.643044 (E_RNA) where: Base-Base interactions energy: -123.403 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.157 local terms energy: -120.082884 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -24.541 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -708.710004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.710004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.710004 (E_RNA) where: Base-Base interactions energy: -501.182 where: short stacking energy: -221.908 Base-Backbone interact. energy: -0.066 local terms energy: -207.462514 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -677.644127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.644127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.644127 (E_RNA) where: Base-Base interactions energy: -486.040 where: short stacking energy: -192.353 Base-Backbone interact. energy: -0.253 local terms energy: -191.351527 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -632.019671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.019671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.019671 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -193.159 Base-Backbone interact. energy: -0.675 local terms energy: -188.732295 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -621.353902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.353902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.353902 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -195.279 Base-Backbone interact. energy: -0.545 local terms energy: -189.534342 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -58.837 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -617.967242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.967242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.967242 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -187.197 Base-Backbone interact. energy: -0.371 local terms energy: -186.702206 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -595.490281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.490281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490281 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -183.106 Base-Backbone interact. energy: -1.203 local terms energy: -173.391625 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -527.070730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.070730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070730 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -161.127 Base-Backbone interact. energy: -1.082 local terms energy: -166.641433 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -418.119177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.119177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.119177 (E_RNA) where: Base-Base interactions energy: -278.017 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.997 local terms energy: -139.105151 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -317.963795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.963795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.963795 (E_RNA) where: Base-Base interactions energy: -192.268 where: short stacking energy: -109.594 Base-Backbone interact. energy: -0.527 local terms energy: -125.168227 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -313.598468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.598468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.598468 (E_RNA) where: Base-Base interactions energy: -197.630 where: short stacking energy: -103.732 Base-Backbone interact. energy: 0.927 local terms energy: -116.895741 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -15.118 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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -707.103021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.103021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.103021 (E_RNA) where: Base-Base interactions energy: -485.609 where: short stacking energy: -205.986 Base-Backbone interact. energy: 0.358 local terms energy: -221.851326 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -66.138 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: 126 Temperature: 0.950000 Total energy: -687.651367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.651367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.651367 (E_RNA) where: Base-Base interactions energy: -490.557 where: short stacking energy: -204.415 Base-Backbone interact. energy: -0.435 local terms energy: -196.659483 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -627.966094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.966094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.966094 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -189.768 Base-Backbone interact. energy: -0.243 local terms energy: -197.652564 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -635.752376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.752376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.752376 (E_RNA) where: Base-Base interactions energy: -449.072 where: short stacking energy: -201.543 Base-Backbone interact. energy: -1.600 local terms energy: -185.080389 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -56.285 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -614.924159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.924159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.924159 (E_RNA) where: Base-Base interactions energy: -425.157 where: short stacking energy: -196.493 Base-Backbone interact. energy: -0.070 local terms energy: -189.697655 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -611.576412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.576412 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -188.572 Base-Backbone interact. energy: -0.375 local terms energy: -172.245921 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -555.833743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833743 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -181.641 Base-Backbone interact. energy: -1.259 local terms energy: -174.506924 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -439.401577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.401577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.401577 (E_RNA) where: Base-Base interactions energy: -294.877 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.279 local terms energy: -144.245314 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -310.832403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.832403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.832403 (E_RNA) where: Base-Base interactions energy: -184.489 where: short stacking energy: -106.362 Base-Backbone interact. energy: -0.455 local terms energy: -125.889169 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -16.090 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: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -310.613671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.613671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.613671 (E_RNA) where: Base-Base interactions energy: -181.955 where: short stacking energy: -84.947 Base-Backbone interact. energy: 0.578 local terms energy: -129.236111 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -698.114053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.114053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.114053 (E_RNA) where: Base-Base interactions energy: -490.749 where: short stacking energy: -211.276 Base-Backbone interact. energy: -0.655 local terms energy: -206.710668 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -683.291212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.291212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.291212 (E_RNA) where: Base-Base interactions energy: -478.222 where: short stacking energy: -189.620 Base-Backbone interact. energy: -2.069 local terms energy: -202.999711 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -618.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.851045 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -196.261 Base-Backbone interact. energy: -0.067 local terms energy: -193.872539 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -642.978268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.978268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.978268 (E_RNA) where: Base-Base interactions energy: -446.018 where: short stacking energy: -196.192 Base-Backbone interact. energy: -1.126 local terms energy: -195.834637 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -608.041317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.041317 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -194.744 Base-Backbone interact. energy: -1.021 local terms energy: -190.645336 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -596.817116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817116 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.988 local terms energy: -172.362988 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -546.100229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100229 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -166.439 Base-Backbone interact. energy: 0.258 local terms energy: -177.501927 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -425.276896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.276896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.276896 (E_RNA) where: Base-Base interactions energy: -279.401 where: short stacking energy: -124.602 Base-Backbone interact. energy: -0.932 local terms energy: -144.943701 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -269.195704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.195704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.195704 (E_RNA) where: Base-Base interactions energy: -139.191 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.304 local terms energy: -129.701088 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -290.578351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.578351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.578351 (E_RNA) where: Base-Base interactions energy: -188.410 where: short stacking energy: -89.486 Base-Backbone interact. energy: 0.539 local terms energy: -102.707524 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -5.592 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -706.983184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.983184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.983184 (E_RNA) where: Base-Base interactions energy: -496.702 where: short stacking energy: -224.822 Base-Backbone interact. energy: -0.870 local terms energy: -209.411220 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -65.795 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -681.744328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.744328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.744328 (E_RNA) where: Base-Base interactions energy: -470.100 where: short stacking energy: -187.508 Base-Backbone interact. energy: -1.067 local terms energy: -210.577372 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -646.406382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.406382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.406382 (E_RNA) where: Base-Base interactions energy: -440.576 where: short stacking energy: -186.050 Base-Backbone interact. energy: -1.974 local terms energy: -203.856770 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -607.442158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.442158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442158 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -177.468 Base-Backbone interact. energy: -0.279 local terms energy: -184.174637 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -601.393532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393532 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -189.429 Base-Backbone interact. energy: -0.561 local terms energy: -171.636274 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -55.642 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: 128 Temperature: 1.150000 Total energy: -603.639079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639079 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -181.477 Base-Backbone interact. energy: -1.570 local terms energy: -176.041838 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.148 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -536.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700072 (E_RNA) where: Base-Base interactions energy: -362.797 where: short stacking energy: -173.249 Base-Backbone interact. energy: 0.675 local terms energy: -174.577471 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -44.596 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -427.747226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.747226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.747226 (E_RNA) where: Base-Base interactions energy: -262.001 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.884 local terms energy: -164.861952 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -32.332 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -351.918254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.918254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.918254 (E_RNA) where: Base-Base interactions energy: -228.495 where: short stacking energy: -100.536 Base-Backbone interact. energy: 7.340 local terms energy: -130.763204 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -16.290 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -258.253754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.253754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.253754 (E_RNA) where: Base-Base interactions energy: -149.693 where: short stacking energy: -98.302 Base-Backbone interact. energy: 3.584 local terms energy: -112.145374 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -9.358 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -719.348502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.348502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.348502 (E_RNA) where: Base-Base interactions energy: -500.525 where: short stacking energy: -224.164 Base-Backbone interact. energy: 0.491 local terms energy: -219.314495 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -64.264 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -677.431789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.431789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.431789 (E_RNA) where: Base-Base interactions energy: -484.173 where: short stacking energy: -201.556 Base-Backbone interact. energy: -1.109 local terms energy: -192.150106 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -635.366205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.366205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.366205 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.713 local terms energy: -191.080491 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -50.943 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -629.386666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.386666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.386666 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -184.046 Base-Backbone interact. energy: 0.519 local terms energy: -197.135752 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -56.778 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -578.705690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705690 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -167.750 Base-Backbone interact. energy: -1.498 local terms energy: -169.212657 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -560.148066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148066 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -181.770 Base-Backbone interact. energy: -0.586 local terms energy: -180.122761 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -553.427209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.427209 (E_RNA) where: Base-Base interactions energy: -391.777 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.712 local terms energy: -160.938267 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -366.495334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.495334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.495334 (E_RNA) where: Base-Base interactions energy: -219.461 where: short stacking energy: -113.241 Base-Backbone interact. energy: 1.676 local terms energy: -148.710410 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -22.738 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -414.531045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.531045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.531045 (E_RNA) where: Base-Base interactions energy: -266.108 where: short stacking energy: -130.876 Base-Backbone interact. energy: 0.033 local terms energy: -148.455700 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -227.105634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.105634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.105634 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -62.553 Base-Backbone interact. energy: -0.606 local terms energy: -97.414563 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: 7.259 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -710.008675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.008675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.008675 (E_RNA) where: Base-Base interactions energy: -498.238 where: short stacking energy: -227.689 Base-Backbone interact. energy: -0.003 local terms energy: -211.767075 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -66.289 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: 130 Temperature: 0.950000 Total energy: -674.080014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.080014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.080014 (E_RNA) where: Base-Base interactions energy: -474.802 where: short stacking energy: -187.100 Base-Backbone interact. energy: -0.583 local terms energy: -198.694820 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -47.394 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: 130 Temperature: 1.000000 Total energy: -629.812076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.812076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.812076 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -199.325 Base-Backbone interact. energy: -0.917 local terms energy: -193.369906 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -54.499 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -631.114003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.114003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.114003 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -197.364 Base-Backbone interact. energy: -2.133 local terms energy: -186.062500 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -574.370528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370528 (E_RNA) where: Base-Base interactions energy: -394.575 where: short stacking energy: -182.720 Base-Backbone interact. energy: 1.562 local terms energy: -181.357878 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -596.414183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414183 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -179.131 Base-Backbone interact. energy: -0.282 local terms energy: -183.385020 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -585.284964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.284964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.284964 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.703 local terms energy: -165.484309 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -368.699747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.699747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.699747 (E_RNA) where: Base-Base interactions energy: -215.518 where: short stacking energy: -110.128 Base-Backbone interact. energy: -0.669 local terms energy: -152.512612 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -382.786963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.786963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.786963 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -123.414 Base-Backbone interact. energy: -1.381 local terms energy: -125.117936 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -188.436968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.436968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.436968 (E_RNA) where: Base-Base interactions energy: -84.363 where: short stacking energy: -69.022 Base-Backbone interact. energy: 3.178 local terms energy: -107.251614 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: 8.534 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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -704.784380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.784380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.784380 (E_RNA) where: Base-Base interactions energy: -491.113 where: short stacking energy: -218.431 Base-Backbone interact. energy: -1.075 local terms energy: -212.595920 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -64.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -667.587584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.587584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.587584 (E_RNA) where: Base-Base interactions energy: -468.271 where: short stacking energy: -194.278 Base-Backbone interact. energy: 1.739 local terms energy: -201.055411 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.839 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: 131 Temperature: 1.000000 Total energy: -627.888272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.888272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.888272 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -197.403 Base-Backbone interact. energy: -0.591 local terms energy: -186.404757 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -634.790994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.790994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.790994 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -194.998 Base-Backbone interact. energy: -0.233 local terms energy: -195.821112 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -569.395626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395626 (E_RNA) where: Base-Base interactions energy: -395.557 where: short stacking energy: -181.059 Base-Backbone interact. energy: -1.126 local terms energy: -172.712985 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -613.657116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.657116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657116 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -191.962 Base-Backbone interact. energy: 3.174 local terms energy: -180.819296 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.023 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -578.520082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520082 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -181.527 Base-Backbone interact. energy: -0.734 local terms energy: -179.980836 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -412.077712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.077712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.077712 (E_RNA) where: Base-Base interactions energy: -260.484 where: short stacking energy: -133.726 Base-Backbone interact. energy: 2.706 local terms energy: -154.299662 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -35.982 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: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -322.548207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.548207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.548207 (E_RNA) where: Base-Base interactions energy: -196.889 where: short stacking energy: -118.095 Base-Backbone interact. energy: 1.647 local terms energy: -127.305823 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -27.217 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -199.223512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.223512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.223512 (E_RNA) where: Base-Base interactions energy: -85.952 where: short stacking energy: -67.653 Base-Backbone interact. energy: -1.004 local terms energy: -112.267940 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -710.091762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.091762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.091762 (E_RNA) where: Base-Base interactions energy: -487.957 where: short stacking energy: -224.392 Base-Backbone interact. energy: -0.528 local terms energy: -221.607167 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -671.991247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.991247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.991247 (E_RNA) where: Base-Base interactions energy: -484.944 where: short stacking energy: -200.046 Base-Backbone interact. energy: -1.572 local terms energy: -185.474382 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -627.998772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.998772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.998772 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -194.212 Base-Backbone interact. energy: -0.102 local terms energy: -194.057652 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -635.987809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.987809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.987809 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -197.139 Base-Backbone interact. energy: -1.162 local terms energy: -198.343944 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -58.872 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -619.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.819184 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -196.996 Base-Backbone interact. energy: -1.023 local terms energy: -173.444062 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -58.473 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: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -577.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772097 (E_RNA) where: Base-Base interactions energy: -387.523 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.577 local terms energy: -189.671982 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.965 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -584.771410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771410 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -169.212 Base-Backbone interact. energy: 0.817 local terms energy: -172.945104 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -434.725244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.725244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.725244 (E_RNA) where: Base-Base interactions energy: -291.522 where: short stacking energy: -137.314 Base-Backbone interact. energy: 1.822 local terms energy: -145.025438 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -25.481 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -340.856641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.856641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.856641 (E_RNA) where: Base-Base interactions energy: -219.179 where: short stacking energy: -125.154 Base-Backbone interact. energy: -0.822 local terms energy: -120.855428 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -183.704330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.704330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.704330 (E_RNA) where: Base-Base interactions energy: -73.785 where: short stacking energy: -71.772 Base-Backbone interact. energy: -0.612 local terms energy: -109.307487 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -703.046170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.046170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.046170 (E_RNA) where: Base-Base interactions energy: -491.356 where: short stacking energy: -211.826 Base-Backbone interact. energy: -0.161 local terms energy: -211.529165 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -63.275 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -641.812426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.812426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.812426 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -186.356 Base-Backbone interact. energy: 0.052 local terms energy: -200.320410 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -54.177 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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -660.790046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.790046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.790046 (E_RNA) where: Base-Base interactions energy: -475.112 where: short stacking energy: -200.520 Base-Backbone interact. energy: -0.364 local terms energy: -185.313985 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -636.417251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.417251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.417251 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -185.166 Base-Backbone interact. energy: -0.850 local terms energy: -190.687817 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -629.793476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.793476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.793476 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -207.969 Base-Backbone interact. energy: -0.309 local terms energy: -191.418217 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -613.757022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.757022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.757022 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -190.765 Base-Backbone interact. energy: -0.664 local terms energy: -178.137120 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -511.641234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.641234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.641234 (E_RNA) where: Base-Base interactions energy: -349.058 where: short stacking energy: -145.831 Base-Backbone interact. energy: 4.652 local terms energy: -167.235304 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -25.343 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -429.164157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.164157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.164157 (E_RNA) where: Base-Base interactions energy: -270.691 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.291 local terms energy: -158.182452 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -318.274150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.274150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274150 (E_RNA) where: Base-Base interactions energy: -198.281 where: short stacking energy: -80.068 Base-Backbone interact. energy: -2.831 local terms energy: -117.162426 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -189.770078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.770078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.770078 (E_RNA) where: Base-Base interactions energy: -73.262 where: short stacking energy: -69.964 Base-Backbone interact. energy: -1.813 local terms energy: -114.695008 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -702.301635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.301635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.301635 (E_RNA) where: Base-Base interactions energy: -492.788 where: short stacking energy: -214.210 Base-Backbone interact. energy: -0.877 local terms energy: -208.636316 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -632.700387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.700387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.700387 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -190.064 Base-Backbone interact. energy: -0.501 local terms energy: -200.406792 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -52.091 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -639.534586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.534586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.534586 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -190.205 Base-Backbone interact. energy: -1.586 local terms energy: -199.565402 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -653.944303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.944303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.944303 (E_RNA) where: Base-Base interactions energy: -469.180 where: short stacking energy: -194.215 Base-Backbone interact. energy: -2.339 local terms energy: -182.425169 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -613.076167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.076167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.076167 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -183.451 Base-Backbone interact. energy: 0.043 local terms energy: -184.033755 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -573.510562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.510562 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -178.012 Base-Backbone interact. energy: 0.349 local terms energy: -185.472710 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -541.736131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.736131 (E_RNA) where: Base-Base interactions energy: -354.399 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.238 local terms energy: -187.099511 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -392.688159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.688159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.688159 (E_RNA) where: Base-Base interactions energy: -261.239 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.628 local terms energy: -130.821194 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -315.391141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.391141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.391141 (E_RNA) where: Base-Base interactions energy: -194.810 where: short stacking energy: -87.458 Base-Backbone interact. energy: -0.664 local terms energy: -119.917315 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -215.071369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.071369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.071369 (E_RNA) where: Base-Base interactions energy: -80.283 where: short stacking energy: -66.626 Base-Backbone interact. energy: 1.473 local terms energy: -136.261639 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -14.250 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -715.382064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.382064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.382064 (E_RNA) where: Base-Base interactions energy: -500.062 where: short stacking energy: -222.948 Base-Backbone interact. energy: -0.742 local terms energy: -214.577434 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -66.593 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: 135 Temperature: 0.950000 Total energy: -641.467204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.467204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.467204 (E_RNA) where: Base-Base interactions energy: -448.584 where: short stacking energy: -197.937 Base-Backbone interact. energy: -0.897 local terms energy: -191.986717 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -57.436 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -633.126769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.126769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.126769 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -200.736 Base-Backbone interact. energy: -0.207 local terms energy: -190.040221 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -640.961566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.961566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.961566 (E_RNA) where: Base-Base interactions energy: -452.033 where: short stacking energy: -187.285 Base-Backbone interact. energy: -1.119 local terms energy: -187.810389 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -620.723440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.723440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.723440 (E_RNA) where: Base-Base interactions energy: -445.012 where: short stacking energy: -198.352 Base-Backbone interact. energy: 0.449 local terms energy: -176.160722 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -528.344834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.344834 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.234 local terms energy: -155.289285 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -41.423 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -579.882630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.882630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882630 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -179.159 Base-Backbone interact. energy: -1.007 local terms energy: -155.012423 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -48.949 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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -398.259316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.259316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.259316 (E_RNA) where: Base-Base interactions energy: -261.198 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.526 local terms energy: -136.535065 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -20.179 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -267.628293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.628293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.628293 (E_RNA) where: Base-Base interactions energy: -154.705 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.818 local terms energy: -112.105318 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -180.303992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.303992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.303992 (E_RNA) where: Base-Base interactions energy: -58.695 where: short stacking energy: -57.856 Base-Backbone interact. energy: -0.285 local terms energy: -121.323570 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -716.942215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.942215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.942215 (E_RNA) where: Base-Base interactions energy: -504.877 where: short stacking energy: -228.530 Base-Backbone interact. energy: -0.566 local terms energy: -211.499673 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -644.883511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.883511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.883511 (E_RNA) where: Base-Base interactions energy: -458.533 where: short stacking energy: -191.706 Base-Backbone interact. energy: -0.704 local terms energy: -185.646039 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -658.459375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.459375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.459375 (E_RNA) where: Base-Base interactions energy: -463.560 where: short stacking energy: -182.423 Base-Backbone interact. energy: 0.720 local terms energy: -195.620126 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -644.085627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.085627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.085627 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -192.051 Base-Backbone interact. energy: 0.637 local terms energy: -199.867124 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -57.403 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -609.202022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.202022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.202022 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -187.741 Base-Backbone interact. energy: 1.800 local terms energy: -182.937390 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.075 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -569.085151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085151 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.916 local terms energy: -181.949054 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -46.598 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: 136 Temperature: 1.200000 Total energy: -588.583880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583880 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -183.413 Base-Backbone interact. energy: -0.281 local terms energy: -162.212872 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -389.269683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.269683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.269683 (E_RNA) where: Base-Base interactions energy: -253.317 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.458 local terms energy: -135.494699 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -199.582473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.582473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.582473 (E_RNA) where: Base-Base interactions energy: -73.469 where: short stacking energy: -71.334 Base-Backbone interact. energy: -0.418 local terms energy: -125.695906 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -191.249273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.249273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.249273 (E_RNA) where: Base-Base interactions energy: -66.099 where: short stacking energy: -42.918 Base-Backbone interact. energy: -0.486 local terms energy: -124.663508 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: 3.374 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: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -712.956424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.956424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.956424 (E_RNA) where: Base-Base interactions energy: -502.886 where: short stacking energy: -225.235 Base-Backbone interact. energy: -0.157 local terms energy: -209.913897 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -670.630963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.630963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.630963 (E_RNA) where: Base-Base interactions energy: -462.354 where: short stacking energy: -186.778 Base-Backbone interact. energy: -0.672 local terms energy: -207.604541 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -632.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.091875 (E_RNA) where: Base-Base interactions energy: -439.007 where: short stacking energy: -194.366 Base-Backbone interact. energy: -0.543 local terms energy: -192.542607 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -651.549608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.549608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.549608 (E_RNA) where: Base-Base interactions energy: -452.139 where: short stacking energy: -204.249 Base-Backbone interact. energy: -0.008 local terms energy: -199.402547 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -58.450 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -594.864739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864739 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -171.232 Base-Backbone interact. energy: 0.303 local terms energy: -198.684656 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -598.769987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769987 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -182.952 Base-Backbone interact. energy: -0.390 local terms energy: -195.296314 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -524.350066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350066 (E_RNA) where: Base-Base interactions energy: -347.149 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.528 local terms energy: -176.672428 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -395.784728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.784728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.784728 (E_RNA) where: Base-Base interactions energy: -263.418 where: short stacking energy: -127.166 Base-Backbone interact. energy: -0.229 local terms energy: -132.138065 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -24.016 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: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -186.723445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.723445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.723445 (E_RNA) where: Base-Base interactions energy: -81.772 where: short stacking energy: -65.433 Base-Backbone interact. energy: -1.209 local terms energy: -103.742091 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -1.681 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -183.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.701825 (E_RNA) where: Base-Base interactions energy: -78.303 where: short stacking energy: -66.533 Base-Backbone interact. energy: -1.410 local terms energy: -103.988426 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -717.220273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.220273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.220273 (E_RNA) where: Base-Base interactions energy: -498.009 where: short stacking energy: -217.063 Base-Backbone interact. energy: -0.033 local terms energy: -219.178370 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -692.526927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.526927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.526927 (E_RNA) where: Base-Base interactions energy: -496.666 where: short stacking energy: -204.621 Base-Backbone interact. energy: -1.806 local terms energy: -194.054748 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -56.890 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -657.806300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.806300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.806300 (E_RNA) where: Base-Base interactions energy: -458.922 where: short stacking energy: -203.467 Base-Backbone interact. energy: -0.735 local terms energy: -198.150250 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -608.162859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.162859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162859 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.280 local terms energy: -189.421087 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -57.268 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -615.696162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.696162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.696162 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -189.631 Base-Backbone interact. energy: -0.309 local terms energy: -187.170675 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -581.068020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068020 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -181.547 Base-Backbone interact. energy: 0.564 local terms energy: -178.352087 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -43.975 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -511.361916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.361916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.361916 (E_RNA) where: Base-Base interactions energy: -349.747 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.973 local terms energy: -160.642717 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -383.992280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.992280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.992280 (E_RNA) where: Base-Base interactions energy: -255.404 where: short stacking energy: -121.728 Base-Backbone interact. energy: 0.083 local terms energy: -128.672196 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -229.325600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.325600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.325600 (E_RNA) where: Base-Base interactions energy: -110.026 where: short stacking energy: -67.714 Base-Backbone interact. energy: 0.829 local terms energy: -120.128628 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -178.062915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.062915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.062915 (E_RNA) where: Base-Base interactions energy: -60.647 where: short stacking energy: -46.169 Base-Backbone interact. energy: 1.297 local terms energy: -118.713671 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -714.267493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.267493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.267493 (E_RNA) where: Base-Base interactions energy: -494.538 where: short stacking energy: -219.195 Base-Backbone interact. energy: 1.480 local terms energy: -221.209515 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -668.225507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.225507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.225507 (E_RNA) where: Base-Base interactions energy: -471.826 where: short stacking energy: -204.230 Base-Backbone interact. energy: 0.005 local terms energy: -196.403978 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -659.305910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.305910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.305910 (E_RNA) where: Base-Base interactions energy: -466.853 where: short stacking energy: -198.340 Base-Backbone interact. energy: -0.690 local terms energy: -191.762867 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -629.816017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.816017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.816017 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.494 local terms energy: -192.012821 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -605.622557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.622557 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.021 local terms energy: -187.868483 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -603.941994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.941994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941994 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -179.802 Base-Backbone interact. energy: -1.170 local terms energy: -173.120466 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -489.555820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.555820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.555820 (E_RNA) where: Base-Base interactions energy: -322.448 where: short stacking energy: -154.119 Base-Backbone interact. energy: -1.176 local terms energy: -165.931482 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -42.963 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -375.204928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.204928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.204928 (E_RNA) where: Base-Base interactions energy: -231.577 where: short stacking energy: -117.935 Base-Backbone interact. energy: 0.883 local terms energy: -144.511475 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -27.307 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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -230.439696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.439696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.439696 (E_RNA) where: Base-Base interactions energy: -121.122 where: short stacking energy: -85.293 Base-Backbone interact. energy: 1.544 local terms energy: -110.861425 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -205.860000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.860000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.860000 (E_RNA) where: Base-Base interactions energy: -93.687 where: short stacking energy: -85.468 Base-Backbone interact. energy: 2.116 local terms energy: -114.289275 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -713.904670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.904670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.904670 (E_RNA) where: Base-Base interactions energy: -498.692 where: short stacking energy: -223.207 Base-Backbone interact. energy: -0.174 local terms energy: -215.038518 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -661.159741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.159741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.159741 (E_RNA) where: Base-Base interactions energy: -464.914 where: short stacking energy: -192.589 Base-Backbone interact. energy: -0.678 local terms energy: -195.567675 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -55.176 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -655.100916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.100916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.100916 (E_RNA) where: Base-Base interactions energy: -477.701 where: short stacking energy: -200.564 Base-Backbone interact. energy: -1.499 local terms energy: -175.900266 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -633.472161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.472161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.472161 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -199.401 Base-Backbone interact. energy: -1.286 local terms energy: -195.741167 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -59.929 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -636.942442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.942442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.942442 (E_RNA) where: Base-Base interactions energy: -452.363 where: short stacking energy: -205.692 Base-Backbone interact. energy: -0.556 local terms energy: -184.023450 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -54.894 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -560.329421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329421 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -173.144 Base-Backbone interact. energy: 0.177 local terms energy: -164.860521 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -525.151128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.151128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.151128 (E_RNA) where: Base-Base interactions energy: -363.125 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.959 local terms energy: -161.067325 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -411.959607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.959607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.959607 (E_RNA) where: Base-Base interactions energy: -276.176 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.764 local terms energy: -135.019601 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -28.183 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -217.981811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.981811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.981811 (E_RNA) where: Base-Base interactions energy: -119.970 where: short stacking energy: -70.918 Base-Backbone interact. energy: -1.227 local terms energy: -96.784241 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -195.880817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.880817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.880817 (E_RNA) where: Base-Base interactions energy: -77.466 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.366 local terms energy: -118.048943 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: 3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -707.676809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.676809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.676809 (E_RNA) where: Base-Base interactions energy: -489.896 where: short stacking energy: -229.858 Base-Backbone interact. energy: -0.014 local terms energy: -217.766319 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -69.016 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -645.395333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.395333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.395333 (E_RNA) where: Base-Base interactions energy: -444.288 where: short stacking energy: -191.089 Base-Backbone interact. energy: -1.937 local terms energy: -199.169706 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -51.617 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -657.517757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.517757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.517757 (E_RNA) where: Base-Base interactions energy: -470.879 where: short stacking energy: -186.585 Base-Backbone interact. energy: 0.663 local terms energy: -187.301900 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -634.226671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.226671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.226671 (E_RNA) where: Base-Base interactions energy: -457.833 where: short stacking energy: -203.547 Base-Backbone interact. energy: -0.379 local terms energy: -176.015336 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -61.561 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -611.874467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.874467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.874467 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -200.184 Base-Backbone interact. energy: -0.382 local terms energy: -190.189239 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -567.976314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.976314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976314 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -183.638 Base-Backbone interact. energy: -0.799 local terms energy: -169.871812 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -573.865078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.865078 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -169.945 Base-Backbone interact. energy: -1.412 local terms energy: -171.716139 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -401.680101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.680101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.680101 (E_RNA) where: Base-Base interactions energy: -256.818 where: short stacking energy: -112.672 Base-Backbone interact. energy: -1.302 local terms energy: -143.559808 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -17.375 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: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -200.353446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.353446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.353446 (E_RNA) where: Base-Base interactions energy: -93.476 where: short stacking energy: -61.993 Base-Backbone interact. energy: 3.299 local terms energy: -110.176929 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: 1.214 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -184.000759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.000759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.000759 (E_RNA) where: Base-Base interactions energy: -78.036 where: short stacking energy: -66.202 Base-Backbone interact. energy: 4.335 local terms energy: -110.299987 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -3.628 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -716.457679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.457679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.457679 (E_RNA) where: Base-Base interactions energy: -497.282 where: short stacking energy: -224.415 Base-Backbone interact. energy: -0.605 local terms energy: -218.570687 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -65.261 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -640.272977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.272977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.272977 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -185.049 Base-Backbone interact. energy: -0.972 local terms energy: -205.311731 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -53.138 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -649.433983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.433983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.433983 (E_RNA) where: Base-Base interactions energy: -452.728 where: short stacking energy: -207.569 Base-Backbone interact. energy: -1.174 local terms energy: -195.531788 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -645.401558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.401558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.401558 (E_RNA) where: Base-Base interactions energy: -450.696 where: short stacking energy: -197.370 Base-Backbone interact. energy: 1.122 local terms energy: -195.827021 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.511 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: 142 Temperature: 1.100000 Total energy: -617.530595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.530595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.530595 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -186.624 Base-Backbone interact. energy: 1.176 local terms energy: -189.804213 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -559.785736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.785736 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.421 local terms energy: -167.559835 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.053 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -570.222663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222663 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.962 local terms energy: -182.036167 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -426.681775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.681775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.681775 (E_RNA) where: Base-Base interactions energy: -290.149 where: short stacking energy: -116.751 Base-Backbone interact. energy: 1.005 local terms energy: -137.538092 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -26.839 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -277.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.117715 (E_RNA) where: Base-Base interactions energy: -141.546 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.649 local terms energy: -134.922433 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -190.767460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.767460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.767460 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.919 local terms energy: -115.083584 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -715.209583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.209583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.209583 (E_RNA) where: Base-Base interactions energy: -496.933 where: short stacking energy: -219.856 Base-Backbone interact. energy: -0.775 local terms energy: -217.501134 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -658.034965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.034965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.034965 (E_RNA) where: Base-Base interactions energy: -452.641 where: short stacking energy: -195.749 Base-Backbone interact. energy: -0.754 local terms energy: -204.640123 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -629.314091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.314091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.314091 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -199.505 Base-Backbone interact. energy: -0.497 local terms energy: -187.433530 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -57.616 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -613.583349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.583349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.583349 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -193.074 Base-Backbone interact. energy: -1.097 local terms energy: -169.794398 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -635.851630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.851630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.851630 (E_RNA) where: Base-Base interactions energy: -457.551 where: short stacking energy: -191.437 Base-Backbone interact. energy: 6.436 local terms energy: -184.735997 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -567.293981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293981 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -172.951 Base-Backbone interact. energy: -1.449 local terms energy: -166.602685 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -563.556612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556612 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -176.479 Base-Backbone interact. energy: -1.213 local terms energy: -183.927731 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -48.417 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -434.296662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.296662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.296662 (E_RNA) where: Base-Base interactions energy: -313.590 where: short stacking energy: -136.102 Base-Backbone interact. energy: 0.212 local terms energy: -120.918257 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -21.358 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -248.134807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.134807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.134807 (E_RNA) where: Base-Base interactions energy: -127.212 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.898 local terms energy: -120.024816 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -4.290 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -166.144378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.144378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.144378 (E_RNA) where: Base-Base interactions energy: -54.440 where: short stacking energy: -48.155 Base-Backbone interact. energy: -0.454 local terms energy: -111.250248 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -707.822192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.822192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.822192 (E_RNA) where: Base-Base interactions energy: -501.419 where: short stacking energy: -224.037 Base-Backbone interact. energy: 1.106 local terms energy: -207.509053 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -668.485195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.485195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.485195 (E_RNA) where: Base-Base interactions energy: -465.546 where: short stacking energy: -201.354 Base-Backbone interact. energy: -2.019 local terms energy: -200.920363 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -56.347 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -661.835270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.835270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.835270 (E_RNA) where: Base-Base interactions energy: -453.516 where: short stacking energy: -197.562 Base-Backbone interact. energy: -0.582 local terms energy: -207.737672 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -630.873796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.873796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.873796 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -191.764 Base-Backbone interact. energy: -1.359 local terms energy: -187.317534 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -643.890224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.890224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.890224 (E_RNA) where: Base-Base interactions energy: -456.735 where: short stacking energy: -183.884 Base-Backbone interact. energy: -0.551 local terms energy: -186.604776 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -528.063449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.063449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.063449 (E_RNA) where: Base-Base interactions energy: -374.046 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.927 local terms energy: -153.090422 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -40.738 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -543.681620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.681620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.681620 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -159.678 Base-Backbone interact. energy: -1.644 local terms energy: -162.679359 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -429.690885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.690885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.690885 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -128.895 Base-Backbone interact. energy: 0.293 local terms energy: -122.978084 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -280.447685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.447685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.447685 (E_RNA) where: Base-Base interactions energy: -146.634 where: short stacking energy: -81.564 Base-Backbone interact. energy: 1.125 local terms energy: -134.938835 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -233.442796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.442796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.442796 (E_RNA) where: Base-Base interactions energy: -121.510 where: short stacking energy: -66.602 Base-Backbone interact. energy: -0.636 local terms energy: -111.296312 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -703.906326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.906326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.906326 (E_RNA) where: Base-Base interactions energy: -493.443 where: short stacking energy: -217.084 Base-Backbone interact. energy: -0.612 local terms energy: -209.851721 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -64.191 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -656.599313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.599313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.599313 (E_RNA) where: Base-Base interactions energy: -464.094 where: short stacking energy: -213.954 Base-Backbone interact. energy: -0.875 local terms energy: -191.629747 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -649.367156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.367156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.367156 (E_RNA) where: Base-Base interactions energy: -463.957 where: short stacking energy: -184.913 Base-Backbone interact. energy: -0.825 local terms energy: -184.585279 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -631.565915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.565915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.565915 (E_RNA) where: Base-Base interactions energy: -451.577 where: short stacking energy: -178.065 Base-Backbone interact. energy: -0.744 local terms energy: -179.244475 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -635.427880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.427880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.427880 (E_RNA) where: Base-Base interactions energy: -449.754 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.370 local terms energy: -185.303870 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -500.937277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.937277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.937277 (E_RNA) where: Base-Base interactions energy: -347.608 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.867 local terms energy: -152.462607 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -534.695048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.695048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.695048 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.315 local terms energy: -157.596651 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -416.765023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.765023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.765023 (E_RNA) where: Base-Base interactions energy: -284.098 where: short stacking energy: -130.485 Base-Backbone interact. energy: -3.295 local terms energy: -129.372539 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -22.616 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: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -266.241407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.241407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.241407 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -95.922 Base-Backbone interact. energy: -0.196 local terms energy: -124.386931 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -276.199780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.199780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.199780 (E_RNA) where: Base-Base interactions energy: -146.251 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.885 local terms energy: -129.063578 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -703.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.135142 (E_RNA) where: Base-Base interactions energy: -495.208 where: short stacking energy: -229.815 Base-Backbone interact. energy: -1.607 local terms energy: -206.319714 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -63.407 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -662.257141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.257141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.257141 (E_RNA) where: Base-Base interactions energy: -458.852 where: short stacking energy: -199.023 Base-Backbone interact. energy: -0.650 local terms energy: -202.754618 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -670.751859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.751859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.751859 (E_RNA) where: Base-Base interactions energy: -483.970 where: short stacking energy: -195.655 Base-Backbone interact. energy: -1.151 local terms energy: -185.631502 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -651.709601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.709601 (E_RNA) where: Base-Base interactions energy: -460.990 where: short stacking energy: -188.685 Base-Backbone interact. energy: -0.584 local terms energy: -190.135212 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -626.092050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.092050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.092050 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -193.773 Base-Backbone interact. energy: -0.320 local terms energy: -184.884849 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -55.196 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -513.183424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.183424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.183424 (E_RNA) where: Base-Base interactions energy: -351.294 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.442 local terms energy: -161.447024 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -553.860037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.860037 (E_RNA) where: Base-Base interactions energy: -369.273 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.814 local terms energy: -183.772981 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -379.652606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.652606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.652606 (E_RNA) where: Base-Base interactions energy: -247.518 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.371 local terms energy: -131.764102 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -19.381 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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -246.388798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.388798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.388798 (E_RNA) where: Base-Base interactions energy: -129.331 where: short stacking energy: -61.370 Base-Backbone interact. energy: -0.353 local terms energy: -116.705450 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -6.706 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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -261.816636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.816636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.816636 (E_RNA) where: Base-Base interactions energy: -126.375 where: short stacking energy: -76.662 Base-Backbone interact. energy: -1.951 local terms energy: -133.490430 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -11.909 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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -705.868570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.868570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.868570 (E_RNA) where: Base-Base interactions energy: -494.642 where: short stacking energy: -231.276 Base-Backbone interact. energy: 2.183 local terms energy: -213.409458 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -65.199 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -673.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.982624 (E_RNA) where: Base-Base interactions energy: -475.264 where: short stacking energy: -196.820 Base-Backbone interact. energy: -0.895 local terms energy: -197.823386 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -652.776847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.776847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.776847 (E_RNA) where: Base-Base interactions energy: -455.913 where: short stacking energy: -198.346 Base-Backbone interact. energy: -0.836 local terms energy: -196.028026 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -623.649084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.649084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.649084 (E_RNA) where: Base-Base interactions energy: -454.280 where: short stacking energy: -195.882 Base-Backbone interact. energy: -0.277 local terms energy: -169.091761 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -628.687120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.687120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.687120 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -195.403 Base-Backbone interact. energy: -0.049 local terms energy: -195.750226 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -57.477 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: 147 Temperature: 1.150000 Total energy: -580.514564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514564 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -172.187 Base-Backbone interact. energy: -1.429 local terms energy: -182.266824 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -486.046973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.046973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.046973 (E_RNA) where: Base-Base interactions energy: -323.677 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.717 local terms energy: -161.653695 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -32.356 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -363.439506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.439506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.439506 (E_RNA) where: Base-Base interactions energy: -216.241 where: short stacking energy: -106.155 Base-Backbone interact. energy: 1.915 local terms energy: -149.113833 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -268.724155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.724155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.724155 (E_RNA) where: Base-Base interactions energy: -153.343 where: short stacking energy: -74.934 Base-Backbone interact. energy: 0.555 local terms energy: -115.936069 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -253.754552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.754552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.754552 (E_RNA) where: Base-Base interactions energy: -142.518 where: short stacking energy: -89.730 Base-Backbone interact. energy: -1.708 local terms energy: -109.529048 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -5.424 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -698.338301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.338301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.338301 (E_RNA) where: Base-Base interactions energy: -491.104 where: short stacking energy: -221.110 Base-Backbone interact. energy: -0.767 local terms energy: -206.467430 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -67.785 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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -695.908287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.908287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.908287 (E_RNA) where: Base-Base interactions energy: -487.156 where: short stacking energy: -194.241 Base-Backbone interact. energy: -2.190 local terms energy: -206.562409 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -652.170891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.170891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.170891 (E_RNA) where: Base-Base interactions energy: -454.345 where: short stacking energy: -198.330 Base-Backbone interact. energy: -0.716 local terms energy: -197.109731 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -627.053008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.053008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.053008 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -195.211 Base-Backbone interact. energy: -1.557 local terms energy: -198.052730 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -622.496466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.496466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.496466 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -186.036 Base-Backbone interact. energy: 0.089 local terms energy: -180.794240 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -554.907316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.907316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907316 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -171.287 Base-Backbone interact. energy: 0.544 local terms energy: -171.523646 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -545.419591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.419591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419591 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.464 local terms energy: -166.977193 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -328.424538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.424538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.424538 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -93.973 Base-Backbone interact. energy: 2.467 local terms energy: -137.302004 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -10.092 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -273.355767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355767 (E_RNA) where: Base-Base interactions energy: -132.978 where: short stacking energy: -77.673 Base-Backbone interact. energy: 0.339 local terms energy: -140.716638 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -336.197760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.197760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.197760 (E_RNA) where: Base-Base interactions energy: -205.818 where: short stacking energy: -98.345 Base-Backbone interact. energy: -0.415 local terms energy: -129.965399 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -700.097122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.097122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.097122 (E_RNA) where: Base-Base interactions energy: -494.822 where: short stacking energy: -203.144 Base-Backbone interact. energy: -1.395 local terms energy: -203.879864 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -659.153904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.153904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.153904 (E_RNA) where: Base-Base interactions energy: -464.234 where: short stacking energy: -203.135 Base-Backbone interact. energy: 2.164 local terms energy: -197.083321 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -661.163439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.163439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.163439 (E_RNA) where: Base-Base interactions energy: -469.229 where: short stacking energy: -197.848 Base-Backbone interact. energy: -0.556 local terms energy: -191.378835 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -621.378736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.378736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.378736 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -183.653 Base-Backbone interact. energy: -1.371 local terms energy: -194.696424 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -607.483186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.483186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483186 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.876 local terms energy: -177.053744 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -543.213682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.213682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.213682 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.198 local terms energy: -166.177549 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -532.965956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.965956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965956 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.846 local terms energy: -165.466928 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -346.774281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.774281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.774281 (E_RNA) where: Base-Base interactions energy: -206.237 where: short stacking energy: -102.037 Base-Backbone interact. energy: -0.613 local terms energy: -139.924464 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -276.455170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.455170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.455170 (E_RNA) where: Base-Base interactions energy: -157.327 where: short stacking energy: -81.940 Base-Backbone interact. energy: 1.659 local terms energy: -120.787262 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -333.837243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.837243 (E_RNA) where: Base-Base interactions energy: -205.119 where: short stacking energy: -102.872 Base-Backbone interact. energy: -0.857 local terms energy: -127.861552 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.128 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -705.454259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.454259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.454259 (E_RNA) where: Base-Base interactions energy: -496.996 where: short stacking energy: -225.339 Base-Backbone interact. energy: -0.079 local terms energy: -208.378685 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -65.574 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -669.922165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.922165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.922165 (E_RNA) where: Base-Base interactions energy: -471.895 where: short stacking energy: -212.113 Base-Backbone interact. energy: -0.343 local terms energy: -197.683996 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -673.203416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.203416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.203416 (E_RNA) where: Base-Base interactions energy: -478.986 where: short stacking energy: -197.863 Base-Backbone interact. energy: -1.479 local terms energy: -192.738432 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -635.231262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.231262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.231262 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -204.123 Base-Backbone interact. energy: -0.199 local terms energy: -192.025858 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -630.792031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.792031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.792031 (E_RNA) where: Base-Base interactions energy: -442.025 where: short stacking energy: -198.450 Base-Backbone interact. energy: -0.529 local terms energy: -188.238212 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -518.346437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.346437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.346437 (E_RNA) where: Base-Base interactions energy: -350.041 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.169 local terms energy: -168.136448 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -550.747704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.747704 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -176.499 Base-Backbone interact. energy: -0.449 local terms energy: -175.851750 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.403 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -337.282049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.282049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.282049 (E_RNA) where: Base-Base interactions energy: -194.573 where: short stacking energy: -92.718 Base-Backbone interact. energy: -1.086 local terms energy: -141.623526 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.905 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -298.173903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.173903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.173903 (E_RNA) where: Base-Base interactions energy: -175.333 where: short stacking energy: -93.421 Base-Backbone interact. energy: -0.193 local terms energy: -122.647363 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -275.577860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.577860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.577860 (E_RNA) where: Base-Base interactions energy: -148.202 where: short stacking energy: -81.884 Base-Backbone interact. energy: -1.633 local terms energy: -125.742578 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -10.989 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -709.449631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.449631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.449631 (E_RNA) where: Base-Base interactions energy: -497.816 where: short stacking energy: -218.330 Base-Backbone interact. energy: -0.827 local terms energy: -210.806195 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -65.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -645.402225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.402225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.402225 (E_RNA) where: Base-Base interactions energy: -451.096 where: short stacking energy: -186.746 Base-Backbone interact. energy: -0.649 local terms energy: -193.657045 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -49.636 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: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -675.622888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.622888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.622888 (E_RNA) where: Base-Base interactions energy: -491.009 where: short stacking energy: -204.319 Base-Backbone interact. energy: -0.493 local terms energy: -184.120822 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.607 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -631.126694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.126694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.126694 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -192.021 Base-Backbone interact. energy: -1.328 local terms energy: -189.792873 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -57.833 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -626.708815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.708815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.708815 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -194.317 Base-Backbone interact. energy: -1.207 local terms energy: -193.799004 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -51.181 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -569.387628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387628 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -183.126 Base-Backbone interact. energy: -0.969 local terms energy: -179.844937 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -502.324907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.324907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.324907 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -147.184 Base-Backbone interact. energy: 0.786 local terms energy: -162.687820 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -344.660363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.660363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.660363 (E_RNA) where: Base-Base interactions energy: -199.008 where: short stacking energy: -94.788 Base-Backbone interact. energy: -2.135 local terms energy: -143.516581 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -331.181567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.181567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.181567 (E_RNA) where: Base-Base interactions energy: -203.503 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.671 local terms energy: -127.007429 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -267.107603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.107603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.107603 (E_RNA) where: Base-Base interactions energy: -150.435 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.379 local terms energy: -116.293673 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -709.643392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.643392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.643392 (E_RNA) where: Base-Base interactions energy: -505.566 where: short stacking energy: -220.239 Base-Backbone interact. energy: 0.076 local terms energy: -204.152791 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -666.210880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.210880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.210880 (E_RNA) where: Base-Base interactions energy: -466.712 where: short stacking energy: -194.512 Base-Backbone interact. energy: -1.068 local terms energy: -198.430486 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -666.424510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.424510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.424510 (E_RNA) where: Base-Base interactions energy: -467.548 where: short stacking energy: -198.626 Base-Backbone interact. energy: -0.598 local terms energy: -198.279333 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -54.597 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -621.807824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.807824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.807824 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.439 local terms energy: -196.746203 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -52.009 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -571.816230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816230 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.874 local terms energy: -189.347633 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -626.987611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.987611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.987611 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -200.169 Base-Backbone interact. energy: -0.556 local terms energy: -188.885102 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -477.437522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.437522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.437522 (E_RNA) where: Base-Base interactions energy: -326.298 where: short stacking energy: -133.472 Base-Backbone interact. energy: 1.910 local terms energy: -153.049931 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -310.391393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.391393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.391393 (E_RNA) where: Base-Base interactions energy: -201.035 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.926 local terms energy: -108.430602 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: 1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -278.159598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159598 (E_RNA) where: Base-Base interactions energy: -154.919 where: short stacking energy: -96.376 Base-Backbone interact. energy: 0.294 local terms energy: -123.535185 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -238.493070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.493070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.493070 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.754 local terms energy: -116.809202 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -5.670 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -705.839828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.839828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.839828 (E_RNA) where: Base-Base interactions energy: -499.238 where: short stacking energy: -226.199 Base-Backbone interact. energy: 0.809 local terms energy: -207.410586 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -652.688793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.688793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.688793 (E_RNA) where: Base-Base interactions energy: -472.399 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.736 local terms energy: -179.552995 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -646.070872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.070872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.070872 (E_RNA) where: Base-Base interactions energy: -442.958 where: short stacking energy: -198.950 Base-Backbone interact. energy: 0.831 local terms energy: -203.943596 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -637.730090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.730090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.730090 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -193.838 Base-Backbone interact. energy: -0.075 local terms energy: -186.985825 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -56.892 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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -556.059516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059516 (E_RNA) where: Base-Base interactions energy: -383.474 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.252 local terms energy: -172.333139 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -47.553 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: 153 Temperature: 1.150000 Total energy: -615.680218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.680218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.680218 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -192.203 Base-Backbone interact. energy: -1.776 local terms energy: -178.898978 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -521.510146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.510146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.510146 (E_RNA) where: Base-Base interactions energy: -355.479 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.980 local terms energy: -165.050702 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -297.836123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.836123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.836123 (E_RNA) where: Base-Base interactions energy: -173.449 where: short stacking energy: -76.545 Base-Backbone interact. energy: 0.660 local terms energy: -125.047798 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -9.818 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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -317.472318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.472318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.472318 (E_RNA) where: Base-Base interactions energy: -183.701 where: short stacking energy: -92.758 Base-Backbone interact. energy: 0.501 local terms energy: -134.272481 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -229.473255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.473255 (E_RNA) where: Base-Base interactions energy: -97.415 where: short stacking energy: -56.235 Base-Backbone interact. energy: -0.156 local terms energy: -131.902339 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -676.108961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.108961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.108961 (E_RNA) where: Base-Base interactions energy: -482.427 where: short stacking energy: -192.761 Base-Backbone interact. energy: 0.406 local terms energy: -194.088210 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -701.645218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.645218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.645218 (E_RNA) where: Base-Base interactions energy: -476.536 where: short stacking energy: -205.613 Base-Backbone interact. energy: -0.424 local terms energy: -224.684711 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -657.315557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.315557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.315557 (E_RNA) where: Base-Base interactions energy: -459.795 where: short stacking energy: -188.381 Base-Backbone interact. energy: -1.273 local terms energy: -196.246966 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -48.949 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -622.991303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.991303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.991303 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -203.606 Base-Backbone interact. energy: -0.156 local terms energy: -191.297867 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -607.378619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.378619 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -185.620 Base-Backbone interact. energy: -1.005 local terms energy: -183.301543 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -556.764503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.764503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.764503 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -188.453 Base-Backbone interact. energy: -1.008 local terms energy: -168.227985 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -530.323372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.323372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.323372 (E_RNA) where: Base-Base interactions energy: -365.852 where: short stacking energy: -153.280 Base-Backbone interact. energy: -1.337 local terms energy: -163.134509 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -318.273590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.273590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.273590 (E_RNA) where: Base-Base interactions energy: -182.810 where: short stacking energy: -90.574 Base-Backbone interact. energy: 0.415 local terms energy: -135.878426 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -200.781599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.781599 (E_RNA) where: Base-Base interactions energy: -95.471 where: short stacking energy: -75.645 Base-Backbone interact. energy: 0.520 local terms energy: -105.831121 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -327.264455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.264455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.264455 (E_RNA) where: Base-Base interactions energy: -207.851 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.958 local terms energy: -118.454651 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -702.689421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.689421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.689421 (E_RNA) where: Base-Base interactions energy: -507.213 where: short stacking energy: -214.438 Base-Backbone interact. energy: 1.328 local terms energy: -196.804556 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -50.996 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -702.886446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.886446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.886446 (E_RNA) where: Base-Base interactions energy: -487.104 where: short stacking energy: -210.632 Base-Backbone interact. energy: -0.259 local terms energy: -215.523227 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -64.201 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -632.829047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.829047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.829047 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -189.027 Base-Backbone interact. energy: -1.287 local terms energy: -195.448859 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -617.043847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.043847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.043847 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -195.013 Base-Backbone interact. energy: 0.995 local terms energy: -188.063037 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -607.614070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614070 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -182.285 Base-Backbone interact. energy: 0.253 local terms energy: -201.461688 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -48.946 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: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -561.279146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279146 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -173.730 Base-Backbone interact. energy: -1.386 local terms energy: -169.885525 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -43.703 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -550.671257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.671257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671257 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -177.604 Base-Backbone interact. energy: -0.661 local terms energy: -185.218903 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.932 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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -300.299747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.299747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.299747 (E_RNA) where: Base-Base interactions energy: -182.426 where: short stacking energy: -84.848 Base-Backbone interact. energy: -0.452 local terms energy: -117.422225 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -214.203705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.203705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203705 (E_RNA) where: Base-Base interactions energy: -99.572 where: short stacking energy: -83.231 Base-Backbone interact. energy: 0.999 local terms energy: -115.630718 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -357.177577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.177577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.177577 (E_RNA) where: Base-Base interactions energy: -230.296 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.447 local terms energy: -126.434367 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -19.380 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -710.206151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.206151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.206151 (E_RNA) where: Base-Base interactions energy: -508.962 where: short stacking energy: -231.603 Base-Backbone interact. energy: -0.293 local terms energy: -200.951470 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -685.457516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.457516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.457516 (E_RNA) where: Base-Base interactions energy: -489.139 where: short stacking energy: -194.332 Base-Backbone interact. energy: -1.004 local terms energy: -195.314008 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -52.591 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -637.784206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.784206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.784206 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -192.328 Base-Backbone interact. energy: -1.767 local terms energy: -193.081032 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -630.458153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.458153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.458153 (E_RNA) where: Base-Base interactions energy: -448.268 where: short stacking energy: -201.962 Base-Backbone interact. energy: -1.148 local terms energy: -181.042585 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -563.018768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.018768 (E_RNA) where: Base-Base interactions energy: -384.767 where: short stacking energy: -185.429 Base-Backbone interact. energy: -1.020 local terms energy: -177.231225 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -583.229926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229926 (E_RNA) where: Base-Base interactions energy: -401.581 where: short stacking energy: -174.788 Base-Backbone interact. energy: 0.112 local terms energy: -181.761004 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -574.430779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430779 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -176.524 Base-Backbone interact. energy: -1.723 local terms energy: -179.039138 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -46.837 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -312.214372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.214372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.214372 (E_RNA) where: Base-Base interactions energy: -178.370 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.134 local terms energy: -133.710481 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -10.032 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -405.277794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.277794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.277794 (E_RNA) where: Base-Base interactions energy: -252.921 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.874 local terms energy: -151.482929 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.709 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -174.760732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.760732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.760732 (E_RNA) where: Base-Base interactions energy: -74.734 where: short stacking energy: -55.600 Base-Backbone interact. energy: 1.197 local terms energy: -101.223330 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -706.467697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.467697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.467697 (E_RNA) where: Base-Base interactions energy: -494.293 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.888 local terms energy: -211.287162 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -657.179554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.179554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.179554 (E_RNA) where: Base-Base interactions energy: -457.961 where: short stacking energy: -201.519 Base-Backbone interact. energy: -0.384 local terms energy: -198.834495 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -657.984563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.984563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.984563 (E_RNA) where: Base-Base interactions energy: -477.419 where: short stacking energy: -187.174 Base-Backbone interact. energy: -2.698 local terms energy: -177.866847 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -54.359 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -638.152406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.152406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.152406 (E_RNA) where: Base-Base interactions energy: -454.848 where: short stacking energy: -197.001 Base-Backbone interact. energy: 0.289 local terms energy: -183.593695 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -55.100 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -586.325236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.325236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325236 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -174.929 Base-Backbone interact. energy: -1.702 local terms energy: -180.120182 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.428 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -566.605024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.605024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605024 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -183.695 Base-Backbone interact. energy: 0.587 local terms energy: -168.195234 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.048 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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -571.121031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121031 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.262 local terms energy: -176.272619 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -436.349179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.349179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.349179 (E_RNA) where: Base-Base interactions energy: -282.574 where: short stacking energy: -129.386 Base-Backbone interact. energy: -1.073 local terms energy: -152.701789 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -240.532366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.532366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.532366 (E_RNA) where: Base-Base interactions energy: -118.705 where: short stacking energy: -82.622 Base-Backbone interact. energy: -1.620 local terms energy: -120.206524 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -176.835124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.835124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.835124 (E_RNA) where: Base-Base interactions energy: -60.357 where: short stacking energy: -54.142 Base-Backbone interact. energy: -0.734 local terms energy: -115.743957 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -690.010451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.010451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.010451 (E_RNA) where: Base-Base interactions energy: -482.431 where: short stacking energy: -218.602 Base-Backbone interact. energy: -0.709 local terms energy: -206.870540 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -662.671709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.671709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.671709 (E_RNA) where: Base-Base interactions energy: -455.946 where: short stacking energy: -208.313 Base-Backbone interact. energy: 0.395 local terms energy: -207.121200 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -59.494 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -663.519062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.519062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.519062 (E_RNA) where: Base-Base interactions energy: -484.739 where: short stacking energy: -201.741 Base-Backbone interact. energy: 2.136 local terms energy: -180.915226 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -54.249 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -637.199355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.199355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.199355 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -195.536 Base-Backbone interact. energy: -0.419 local terms energy: -187.137822 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -577.389180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389180 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.526 local terms energy: -184.355576 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -566.974600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974600 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.156 local terms energy: -174.105578 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -559.134537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.134537 (E_RNA) where: Base-Base interactions energy: -387.983 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.054 local terms energy: -171.097155 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -418.900004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.900004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.900004 (E_RNA) where: Base-Base interactions energy: -278.763 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.303 local terms energy: -139.834039 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -246.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.643979 (E_RNA) where: Base-Base interactions energy: -142.570 where: short stacking energy: -70.405 Base-Backbone interact. energy: -1.082 local terms energy: -102.991831 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -183.746417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.746417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.746417 (E_RNA) where: Base-Base interactions energy: -77.711 where: short stacking energy: -77.510 Base-Backbone interact. energy: 0.529 local terms energy: -106.565082 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -709.740866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.740866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.740866 (E_RNA) where: Base-Base interactions energy: -499.794 where: short stacking energy: -221.820 Base-Backbone interact. energy: -0.175 local terms energy: -209.771479 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -61.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -677.143353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.143353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.143353 (E_RNA) where: Base-Base interactions energy: -485.631 where: short stacking energy: -200.693 Base-Backbone interact. energy: -0.938 local terms energy: -190.574258 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -646.439415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.439415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.439415 (E_RNA) where: Base-Base interactions energy: -450.568 where: short stacking energy: -207.389 Base-Backbone interact. energy: -2.688 local terms energy: -193.183891 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -57.333 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -626.194080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.194080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.194080 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -198.338 Base-Backbone interact. energy: 0.059 local terms energy: -190.732500 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -57.046 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: 159 Temperature: 1.100000 Total energy: -586.500617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500617 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -177.575 Base-Backbone interact. energy: -0.665 local terms energy: -182.148500 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -29.534 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -553.569723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569723 (E_RNA) where: Base-Base interactions energy: -386.231 where: short stacking energy: -181.059 Base-Backbone interact. energy: -0.401 local terms energy: -166.937106 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -574.535966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535966 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -173.666 Base-Backbone interact. energy: 0.998 local terms energy: -175.874353 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -47.168 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -431.761423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.761423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.761423 (E_RNA) where: Base-Base interactions energy: -285.507 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.975 local terms energy: -145.279541 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -241.439005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.439005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.439005 (E_RNA) where: Base-Base interactions energy: -126.720 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.408 local terms energy: -114.310246 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -197.507049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.507049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.507049 (E_RNA) where: Base-Base interactions energy: -83.759 where: short stacking energy: -61.869 Base-Backbone interact. energy: -2.060 local terms energy: -111.688329 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -702.371503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.371503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.371503 (E_RNA) where: Base-Base interactions energy: -497.858 where: short stacking energy: -214.968 Base-Backbone interact. energy: -0.700 local terms energy: -203.813104 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -61.101 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -677.088353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.088353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.088353 (E_RNA) where: Base-Base interactions energy: -491.892 where: short stacking energy: -196.222 Base-Backbone interact. energy: -0.613 local terms energy: -184.583230 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -638.535717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.535717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.535717 (E_RNA) where: Base-Base interactions energy: -448.128 where: short stacking energy: -187.175 Base-Backbone interact. energy: -0.432 local terms energy: -189.975156 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -55.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -633.667928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.667928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.667928 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -189.076 Base-Backbone interact. energy: 0.293 local terms energy: -189.230501 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -59.090 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -581.193057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193057 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -176.455 Base-Backbone interact. energy: 0.538 local terms energy: -168.899069 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -557.143850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143850 (E_RNA) where: Base-Base interactions energy: -381.863 where: short stacking energy: -181.312 Base-Backbone interact. energy: 2.109 local terms energy: -177.389461 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -549.950923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950923 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.126 local terms energy: -171.286903 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -447.146004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.146004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.146004 (E_RNA) where: Base-Base interactions energy: -299.860 where: short stacking energy: -140.605 Base-Backbone interact. energy: 0.070 local terms energy: -147.355337 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -263.006851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.006851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.006851 (E_RNA) where: Base-Base interactions energy: -157.604 where: short stacking energy: -99.923 Base-Backbone interact. energy: 3.998 local terms energy: -109.400863 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -184.643675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.643675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.643675 (E_RNA) where: Base-Base interactions energy: -74.087 where: short stacking energy: -61.814 Base-Backbone interact. energy: -1.317 local terms energy: -109.240378 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -706.967455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.967455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.967455 (E_RNA) where: Base-Base interactions energy: -496.647 where: short stacking energy: -216.332 Base-Backbone interact. energy: -0.314 local terms energy: -210.006280 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -656.523927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.523927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.523927 (E_RNA) where: Base-Base interactions energy: -456.510 where: short stacking energy: -207.828 Base-Backbone interact. energy: -1.420 local terms energy: -198.594373 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -676.737575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.737575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.737575 (E_RNA) where: Base-Base interactions energy: -486.055 where: short stacking energy: -200.723 Base-Backbone interact. energy: -1.002 local terms energy: -189.680310 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -54.602 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -623.051930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.051930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.051930 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -186.185 Base-Backbone interact. energy: -0.236 local terms energy: -175.152175 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -54.090 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -589.488190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.488190 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -188.120 Base-Backbone interact. energy: -0.976 local terms energy: -185.353173 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -544.612478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612478 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.073 local terms energy: -179.728526 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -524.834434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.834434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.834434 (E_RNA) where: Base-Base interactions energy: -371.124 where: short stacking energy: -153.252 Base-Backbone interact. energy: 0.943 local terms energy: -154.653524 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -439.930841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.930841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.930841 (E_RNA) where: Base-Base interactions energy: -290.123 where: short stacking energy: -125.608 Base-Backbone interact. energy: -0.601 local terms energy: -149.206988 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -26.423 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: 161 Temperature: 1.300000 Total energy: -269.912390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.912390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.912390 (E_RNA) where: Base-Base interactions energy: -156.504 where: short stacking energy: -83.338 Base-Backbone interact. energy: 0.096 local terms energy: -113.504499 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -4.969 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -193.307319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.307319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.307319 (E_RNA) where: Base-Base interactions energy: -82.780 where: short stacking energy: -74.783 Base-Backbone interact. energy: 2.960 local terms energy: -113.487849 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -5.483 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -712.649086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.649086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.649086 (E_RNA) where: Base-Base interactions energy: -503.162 where: short stacking energy: -225.809 Base-Backbone interact. energy: -0.108 local terms energy: -209.379362 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -64.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -670.553674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.553674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.553674 (E_RNA) where: Base-Base interactions energy: -465.764 where: short stacking energy: -213.934 Base-Backbone interact. energy: -0.981 local terms energy: -203.808586 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -60.492 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -668.490326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.490326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.490326 (E_RNA) where: Base-Base interactions energy: -483.093 where: short stacking energy: -198.393 Base-Backbone interact. energy: -0.921 local terms energy: -184.475833 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -629.422891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.422891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.422891 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -191.771 Base-Backbone interact. energy: 0.660 local terms energy: -200.215166 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -562.190032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190032 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -182.855 Base-Backbone interact. energy: 0.058 local terms energy: -180.222276 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -54.494 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: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -550.155057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.155057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155057 (E_RNA) where: Base-Base interactions energy: -381.287 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.030 local terms energy: -168.838598 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -47.238 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -533.748255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.748255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748255 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -167.123 Base-Backbone interact. energy: -1.133 local terms energy: -184.085039 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -428.865704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.865704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.865704 (E_RNA) where: Base-Base interactions energy: -300.029 where: short stacking energy: -129.453 Base-Backbone interact. energy: -1.425 local terms energy: -127.412394 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -23.493 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -211.844405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.844405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.844405 (E_RNA) where: Base-Base interactions energy: -99.649 where: short stacking energy: -65.978 Base-Backbone interact. energy: 1.993 local terms energy: -114.188301 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: 2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -226.122047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.122047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.122047 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.078 local terms energy: -93.465331 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -702.464034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.464034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.464034 (E_RNA) where: Base-Base interactions energy: -490.437 where: short stacking energy: -202.237 Base-Backbone interact. energy: -0.295 local terms energy: -211.731831 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -688.017392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.017392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.017392 (E_RNA) where: Base-Base interactions energy: -497.017 where: short stacking energy: -197.505 Base-Backbone interact. energy: -1.194 local terms energy: -189.806232 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -54.683 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -654.872226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.872226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.872226 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -199.100 Base-Backbone interact. energy: -1.597 local terms energy: -208.158228 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -55.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -636.106053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.106053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.106053 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -187.041 Base-Backbone interact. energy: -0.505 local terms energy: -199.922900 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -553.667007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.667007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.667007 (E_RNA) where: Base-Base interactions energy: -367.963 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.207 local terms energy: -185.497102 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -30.203 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -555.092043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.092043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.092043 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -177.461 Base-Backbone interact. energy: -1.928 local terms energy: -172.831084 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -550.608399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608399 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.937 local terms energy: -159.700891 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -438.969157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.969157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.969157 (E_RNA) where: Base-Base interactions energy: -286.891 where: short stacking energy: -144.791 Base-Backbone interact. energy: 0.630 local terms energy: -152.708177 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -14.782 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: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -267.486954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.486954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.486954 (E_RNA) where: Base-Base interactions energy: -139.232 where: short stacking energy: -69.829 Base-Backbone interact. energy: 2.420 local terms energy: -130.675016 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -249.650673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.650673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.650673 (E_RNA) where: Base-Base interactions energy: -143.301 where: short stacking energy: -85.445 Base-Backbone interact. energy: -1.648 local terms energy: -104.701584 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -14.613 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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -701.597028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.597028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.597028 (E_RNA) where: Base-Base interactions energy: -490.964 where: short stacking energy: -219.017 Base-Backbone interact. energy: -1.323 local terms energy: -209.309921 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -689.960790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.960790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.960790 (E_RNA) where: Base-Base interactions energy: -483.888 where: short stacking energy: -196.857 Base-Backbone interact. energy: 0.302 local terms energy: -206.375026 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -650.806336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.806336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.806336 (E_RNA) where: Base-Base interactions energy: -459.013 where: short stacking energy: -208.673 Base-Backbone interact. energy: -0.363 local terms energy: -191.430003 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -647.542389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.542389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.542389 (E_RNA) where: Base-Base interactions energy: -462.320 where: short stacking energy: -204.838 Base-Backbone interact. energy: -0.208 local terms energy: -185.013477 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -57.463 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -540.338068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.338068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.338068 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.029 local terms energy: -171.308655 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -29.284 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -556.505808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505808 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.043 local terms energy: -169.137845 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -588.642144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.642144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642144 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -187.547 Base-Backbone interact. energy: -1.025 local terms energy: -163.148693 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -43.055 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -397.685822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.685822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685822 (E_RNA) where: Base-Base interactions energy: -244.447 where: short stacking energy: -107.793 Base-Backbone interact. energy: -1.065 local terms energy: -152.173428 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -25.917 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -249.355733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.355733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.355733 (E_RNA) where: Base-Base interactions energy: -148.352 where: short stacking energy: -81.317 Base-Backbone interact. energy: 0.840 local terms energy: -101.844205 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -6.242 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -170.247269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.247269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.247269 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -35.960 Base-Backbone interact. energy: -1.159 local terms energy: -99.818369 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: 4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -684.108263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.108263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.108263 (E_RNA) where: Base-Base interactions energy: -486.191 where: short stacking energy: -219.959 Base-Backbone interact. energy: -0.499 local terms energy: -197.418779 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -55.001 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -662.800147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.800147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.800147 (E_RNA) where: Base-Base interactions energy: -464.277 where: short stacking energy: -206.745 Base-Backbone interact. energy: -0.291 local terms energy: -198.231838 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -59.507 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -693.006840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.006840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.006840 (E_RNA) where: Base-Base interactions energy: -496.787 where: short stacking energy: -199.579 Base-Backbone interact. energy: -0.724 local terms energy: -195.496301 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -52.432 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -645.544535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.544535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.544535 (E_RNA) where: Base-Base interactions energy: -457.503 where: short stacking energy: -200.608 Base-Backbone interact. energy: -0.005 local terms energy: -188.037084 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -545.876038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.876038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.876038 (E_RNA) where: Base-Base interactions energy: -368.518 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.579 local terms energy: -176.779329 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -44.211 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: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -563.321382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321382 (E_RNA) where: Base-Base interactions energy: -375.880 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.925 local terms energy: -186.516225 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -600.253015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253015 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -181.131 Base-Backbone interact. energy: -2.237 local terms energy: -189.383198 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -461.372043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.372043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.372043 (E_RNA) where: Base-Base interactions energy: -306.492 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.710 local terms energy: -154.170704 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -252.480013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.480013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.480013 (E_RNA) where: Base-Base interactions energy: -129.317 where: short stacking energy: -81.294 Base-Backbone interact. energy: -0.376 local terms energy: -122.786952 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -10.975 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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -212.409489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.409489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.409489 (E_RNA) where: Base-Base interactions energy: -88.676 where: short stacking energy: -64.140 Base-Backbone interact. energy: -0.798 local terms energy: -122.936067 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -689.383845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.383845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.383845 (E_RNA) where: Base-Base interactions energy: -483.487 where: short stacking energy: -212.414 Base-Backbone interact. energy: -0.885 local terms energy: -205.012265 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -669.591548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.591548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.591548 (E_RNA) where: Base-Base interactions energy: -465.492 where: short stacking energy: -214.047 Base-Backbone interact. energy: 0.612 local terms energy: -204.712166 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -672.765564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.765564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.765564 (E_RNA) where: Base-Base interactions energy: -470.010 where: short stacking energy: -192.284 Base-Backbone interact. energy: 0.262 local terms energy: -203.017940 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -645.130186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.130186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.130186 (E_RNA) where: Base-Base interactions energy: -450.059 where: short stacking energy: -204.308 Base-Backbone interact. energy: -0.010 local terms energy: -195.061238 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -574.327098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327098 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -188.524 Base-Backbone interact. energy: 1.254 local terms energy: -183.281267 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -566.438884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438884 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -185.235 Base-Backbone interact. energy: 2.662 local terms energy: -182.028334 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -582.298522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298522 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -180.382 Base-Backbone interact. energy: -0.599 local terms energy: -184.875511 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -475.840169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.840169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.840169 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.082 local terms energy: -168.030536 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -242.689811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.689811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.689811 (E_RNA) where: Base-Base interactions energy: -121.324 where: short stacking energy: -69.068 Base-Backbone interact. energy: 0.783 local terms energy: -122.148992 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -10.006 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: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -178.126567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.126567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.126567 (E_RNA) where: Base-Base interactions energy: -70.699 where: short stacking energy: -43.795 Base-Backbone interact. energy: -1.368 local terms energy: -106.059437 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: 3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -698.734743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.734743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.734743 (E_RNA) where: Base-Base interactions energy: -483.576 where: short stacking energy: -210.343 Base-Backbone interact. energy: -0.183 local terms energy: -214.975751 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -671.555300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.555300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.555300 (E_RNA) where: Base-Base interactions energy: -470.835 where: short stacking energy: -195.017 Base-Backbone interact. energy: -0.143 local terms energy: -200.577485 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -655.161099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.161099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.161099 (E_RNA) where: Base-Base interactions energy: -451.172 where: short stacking energy: -199.477 Base-Backbone interact. energy: -0.038 local terms energy: -203.950971 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -57.819 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -648.814080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.814080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.814080 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -206.747 Base-Backbone interact. energy: -0.813 local terms energy: -202.315926 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -60.578 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -574.446950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446950 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -184.486 Base-Backbone interact. energy: 1.017 local terms energy: -180.741656 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -607.134538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134538 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -190.413 Base-Backbone interact. energy: -0.283 local terms energy: -181.989278 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -52.684 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -542.366025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.366025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.366025 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.575 local terms energy: -166.832358 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -439.522246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.522246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.522246 (E_RNA) where: Base-Base interactions energy: -281.013 where: short stacking energy: -130.435 Base-Backbone interact. energy: -2.067 local terms energy: -156.442263 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -265.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.422395 (E_RNA) where: Base-Base interactions energy: -141.585 where: short stacking energy: -94.782 Base-Backbone interact. energy: -0.175 local terms energy: -123.661954 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -11.144 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -192.624122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.624122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.624122 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -71.360 Base-Backbone interact. energy: 0.565 local terms energy: -107.890008 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -709.219705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.219705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.219705 (E_RNA) where: Base-Base interactions energy: -500.901 where: short stacking energy: -216.245 Base-Backbone interact. energy: -0.240 local terms energy: -208.078501 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -671.838428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.838428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.838428 (E_RNA) where: Base-Base interactions energy: -483.568 where: short stacking energy: -196.126 Base-Backbone interact. energy: -0.446 local terms energy: -187.824990 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -660.517474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.517474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.517474 (E_RNA) where: Base-Base interactions energy: -461.650 where: short stacking energy: -200.786 Base-Backbone interact. energy: -1.109 local terms energy: -197.757772 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -645.889852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.889852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.889852 (E_RNA) where: Base-Base interactions energy: -452.028 where: short stacking energy: -206.702 Base-Backbone interact. energy: -0.731 local terms energy: -193.131237 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -625.024610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.024610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.024610 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -174.470 Base-Backbone interact. energy: -0.692 local terms energy: -199.261462 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -558.454115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454115 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -178.658 Base-Backbone interact. energy: -0.275 local terms energy: -206.294797 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -513.097281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.097281 (E_RNA) where: Base-Base interactions energy: -356.497 where: short stacking energy: -165.980 Base-Backbone interact. energy: 0.961 local terms energy: -157.561391 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -461.252772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.252772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.252772 (E_RNA) where: Base-Base interactions energy: -301.977 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.477 local terms energy: -158.799318 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -18.620 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -267.631900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.631900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.631900 (E_RNA) where: Base-Base interactions energy: -141.611 where: short stacking energy: -93.062 Base-Backbone interact. energy: 3.171 local terms energy: -129.191838 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -6.279 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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -180.409766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.409766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.409766 (E_RNA) where: Base-Base interactions energy: -77.150 where: short stacking energy: -69.829 Base-Backbone interact. energy: -1.202 local terms energy: -102.058300 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -703.466871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.466871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.466871 (E_RNA) where: Base-Base interactions energy: -489.691 where: short stacking energy: -212.258 Base-Backbone interact. energy: -0.348 local terms energy: -213.428350 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -61.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -667.680475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.680475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.680475 (E_RNA) where: Base-Base interactions energy: -470.731 where: short stacking energy: -213.250 Base-Backbone interact. energy: 0.640 local terms energy: -197.589504 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -658.813479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.813479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.813479 (E_RNA) where: Base-Base interactions energy: -467.504 where: short stacking energy: -188.863 Base-Backbone interact. energy: -0.450 local terms energy: -190.859530 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -51.920 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -632.525654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.525654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.525654 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -197.092 Base-Backbone interact. energy: -0.504 local terms energy: -186.267356 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -611.387521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.387521 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -188.328 Base-Backbone interact. energy: 0.688 local terms energy: -165.986811 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -545.044432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.044432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.044432 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.907 local terms energy: -149.160436 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -45.658 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -498.427163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.427163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.427163 (E_RNA) where: Base-Base interactions energy: -319.650 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.713 local terms energy: -178.065018 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -440.098476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.098476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.098476 (E_RNA) where: Base-Base interactions energy: -281.465 where: short stacking energy: -128.207 Base-Backbone interact. energy: 0.312 local terms energy: -158.945493 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -27.673 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -268.096433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.096433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.096433 (E_RNA) where: Base-Base interactions energy: -147.430 where: short stacking energy: -83.542 Base-Backbone interact. energy: 0.927 local terms energy: -121.592692 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -16.038 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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -200.877098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.877098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.877098 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -71.146 Base-Backbone interact. energy: 0.329 local terms energy: -107.273887 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -710.070103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.070103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.070103 (E_RNA) where: Base-Base interactions energy: -497.776 where: short stacking energy: -224.446 Base-Backbone interact. energy: -1.788 local terms energy: -210.505985 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -661.426343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.426343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.426343 (E_RNA) where: Base-Base interactions energy: -456.645 where: short stacking energy: -201.530 Base-Backbone interact. energy: -0.892 local terms energy: -203.889038 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -58.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -654.339154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.339154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.339154 (E_RNA) where: Base-Base interactions energy: -449.893 where: short stacking energy: -208.528 Base-Backbone interact. energy: 0.050 local terms energy: -204.496857 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -649.805942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.805942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.805942 (E_RNA) where: Base-Base interactions energy: -467.018 where: short stacking energy: -192.178 Base-Backbone interact. energy: -0.647 local terms energy: -182.141697 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -615.342946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.342946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.342946 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -180.388 Base-Backbone interact. energy: -0.761 local terms energy: -189.229100 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.358 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: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -568.200780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.200780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200780 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -172.847 Base-Backbone interact. energy: 0.110 local terms energy: -175.995172 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -508.189050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.189050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.189050 (E_RNA) where: Base-Base interactions energy: -351.688 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.667 local terms energy: -155.834405 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -462.421650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.421650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.421650 (E_RNA) where: Base-Base interactions energy: -294.096 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.301 local terms energy: -168.023863 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -45.071 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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -203.538173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.538173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.538173 (E_RNA) where: Base-Base interactions energy: -102.136 where: short stacking energy: -59.822 Base-Backbone interact. energy: -0.659 local terms energy: -100.743277 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.557 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -234.223342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.223342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.223342 (E_RNA) where: Base-Base interactions energy: -130.086 where: short stacking energy: -79.674 Base-Backbone interact. energy: -1.488 local terms energy: -102.649239 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -3.965 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -693.335550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.335550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.335550 (E_RNA) where: Base-Base interactions energy: -490.935 where: short stacking energy: -217.095 Base-Backbone interact. energy: -0.092 local terms energy: -202.309033 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -55.322 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: 171 Temperature: 0.950000 Total energy: -672.448250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.448250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.448250 (E_RNA) where: Base-Base interactions energy: -462.117 where: short stacking energy: -209.436 Base-Backbone interact. energy: -1.179 local terms energy: -209.152424 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -62.903 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -641.108754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.108754 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -195.936 Base-Backbone interact. energy: -0.628 local terms energy: -196.726419 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -628.077506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.077506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.077506 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -187.546 Base-Backbone interact. energy: -0.378 local terms energy: -195.631768 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -632.407967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.407967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.407967 (E_RNA) where: Base-Base interactions energy: -444.204 where: short stacking energy: -173.901 Base-Backbone interact. energy: 0.341 local terms energy: -188.545330 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -578.171546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.171546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171546 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -176.451 Base-Backbone interact. energy: -1.608 local terms energy: -182.496128 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -486.612107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.612107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.612107 (E_RNA) where: Base-Base interactions energy: -322.840 where: short stacking energy: -131.965 Base-Backbone interact. energy: -1.872 local terms energy: -161.899302 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -473.891433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.891433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.891433 (E_RNA) where: Base-Base interactions energy: -323.862 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.537 local terms energy: -149.492718 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -217.548097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.548097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.548097 (E_RNA) where: Base-Base interactions energy: -88.132 where: short stacking energy: -81.355 Base-Backbone interact. energy: -0.182 local terms energy: -129.234502 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -188.610726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.610726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.610726 (E_RNA) where: Base-Base interactions energy: -89.920 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.651 local terms energy: -98.039654 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: 7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -709.494439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.494439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.494439 (E_RNA) where: Base-Base interactions energy: -494.741 where: short stacking energy: -221.188 Base-Backbone interact. energy: -0.692 local terms energy: -214.061338 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -676.218713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.218713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.218713 (E_RNA) where: Base-Base interactions energy: -466.555 where: short stacking energy: -196.863 Base-Backbone interact. energy: -1.345 local terms energy: -208.319268 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -58.206 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -651.284246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.284246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.284246 (E_RNA) where: Base-Base interactions energy: -458.810 where: short stacking energy: -190.048 Base-Backbone interact. energy: 1.030 local terms energy: -193.504297 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -642.519327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.519327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.519327 (E_RNA) where: Base-Base interactions energy: -453.537 where: short stacking energy: -201.424 Base-Backbone interact. energy: -0.524 local terms energy: -188.458346 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -56.614 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -625.821236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.821236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.821236 (E_RNA) where: Base-Base interactions energy: -459.950 where: short stacking energy: -178.356 Base-Backbone interact. energy: -0.227 local terms energy: -165.643990 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -42.829 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -551.675552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.675552 (E_RNA) where: Base-Base interactions energy: -382.426 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.723 local terms energy: -168.526466 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -503.676420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.676420 (E_RNA) where: Base-Base interactions energy: -336.567 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.134 local terms energy: -166.975498 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -518.209021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209021 (E_RNA) where: Base-Base interactions energy: -341.390 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.360 local terms energy: -176.459082 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -192.238052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.238052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.238052 (E_RNA) where: Base-Base interactions energy: -89.520 where: short stacking energy: -69.301 Base-Backbone interact. energy: 3.296 local terms energy: -106.013584 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -188.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.212245 (E_RNA) where: Base-Base interactions energy: -69.893 where: short stacking energy: -69.893 Base-Backbone interact. energy: 0.605 local terms energy: -118.923588 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -701.550594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.550594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.550594 (E_RNA) where: Base-Base interactions energy: -495.184 where: short stacking energy: -211.038 Base-Backbone interact. energy: 0.035 local terms energy: -206.401413 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -664.302111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.302111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.302111 (E_RNA) where: Base-Base interactions energy: -472.895 where: short stacking energy: -219.125 Base-Backbone interact. energy: -0.722 local terms energy: -190.684406 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -60.569 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -625.048941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.048941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.048941 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -189.340 Base-Backbone interact. energy: -0.154 local terms energy: -193.400346 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -51.375 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -645.686846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.686846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.686846 (E_RNA) where: Base-Base interactions energy: -463.724 where: short stacking energy: -194.140 Base-Backbone interact. energy: -0.516 local terms energy: -181.446751 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -619.933248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.933248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.933248 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -179.412 Base-Backbone interact. energy: -0.440 local terms energy: -195.100953 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -530.075963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.075963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.075963 (E_RNA) where: Base-Base interactions energy: -363.901 where: short stacking energy: -166.147 Base-Backbone interact. energy: -1.380 local terms energy: -164.795562 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -42.513 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -560.743064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.743064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743064 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.346 local terms energy: -178.627819 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -463.700465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.700465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.700465 (E_RNA) where: Base-Base interactions energy: -304.213 where: short stacking energy: -136.560 Base-Backbone interact. energy: 0.445 local terms energy: -159.932418 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -28.120 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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -228.492129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.492129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.492129 (E_RNA) where: Base-Base interactions energy: -110.188 where: short stacking energy: -80.623 Base-Backbone interact. energy: -1.581 local terms energy: -116.722374 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -193.549834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.549834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.549834 (E_RNA) where: Base-Base interactions energy: -63.079 where: short stacking energy: -60.911 Base-Backbone interact. energy: 1.628 local terms energy: -132.099115 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -699.335139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.335139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.335139 (E_RNA) where: Base-Base interactions energy: -492.546 where: short stacking energy: -214.760 Base-Backbone interact. energy: -0.689 local terms energy: -206.100332 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -659.136333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.136333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.136333 (E_RNA) where: Base-Base interactions energy: -452.006 where: short stacking energy: -212.508 Base-Backbone interact. energy: -0.134 local terms energy: -206.997116 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -58.902 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -652.519060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.519060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.519060 (E_RNA) where: Base-Base interactions energy: -461.053 where: short stacking energy: -189.607 Base-Backbone interact. energy: 0.220 local terms energy: -191.686628 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -52.556 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -622.937828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.937828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.937828 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -183.638 Base-Backbone interact. energy: -1.443 local terms energy: -189.299287 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -626.705230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.705230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.705230 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -192.596 Base-Backbone interact. energy: -1.053 local terms energy: -184.966135 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -525.573786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.573786 (E_RNA) where: Base-Base interactions energy: -352.632 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.302 local terms energy: -172.640203 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -537.650547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.650547 (E_RNA) where: Base-Base interactions energy: -366.180 where: short stacking energy: -162.084 Base-Backbone interact. energy: -1.054 local terms energy: -170.416382 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -485.166659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.166659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.166659 (E_RNA) where: Base-Base interactions energy: -319.966 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.509 local terms energy: -164.691660 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -227.856434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.856434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856434 (E_RNA) where: Base-Base interactions energy: -126.468 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.425 local terms energy: -100.964390 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -0.220 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -185.576394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.576394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.576394 (E_RNA) where: Base-Base interactions energy: -75.855 where: short stacking energy: -75.510 Base-Backbone interact. energy: -0.580 local terms energy: -109.141801 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: 2.403 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -702.653121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.653121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.653121 (E_RNA) where: Base-Base interactions energy: -477.429 where: short stacking energy: -205.490 Base-Backbone interact. energy: -0.864 local terms energy: -224.360079 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -651.556997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.556997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.556997 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -189.448 Base-Backbone interact. energy: -1.727 local terms energy: -197.130826 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -653.508319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.508319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.508319 (E_RNA) where: Base-Base interactions energy: -452.401 where: short stacking energy: -187.325 Base-Backbone interact. energy: -0.359 local terms energy: -200.747905 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -640.627213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.627213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.627213 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -196.003 Base-Backbone interact. energy: -1.303 local terms energy: -201.741402 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -629.552568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.552568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.552568 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -188.310 Base-Backbone interact. energy: -0.325 local terms energy: -188.455387 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -54.706 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -558.235821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235821 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -177.356 Base-Backbone interact. energy: 0.795 local terms energy: -182.427808 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.189 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -491.907793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.907793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.907793 (E_RNA) where: Base-Base interactions energy: -330.827 where: short stacking energy: -136.535 Base-Backbone interact. energy: 0.336 local terms energy: -161.416777 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -18.443 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -531.527977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.527977 (E_RNA) where: Base-Base interactions energy: -362.121 where: short stacking energy: -168.417 Base-Backbone interact. energy: 2.182 local terms energy: -171.589406 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -46.177 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -241.966787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.966787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.966787 (E_RNA) where: Base-Base interactions energy: -127.385 where: short stacking energy: -82.827 Base-Backbone interact. energy: -0.218 local terms energy: -114.363854 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.999 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -195.685108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.685108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.685108 (E_RNA) where: Base-Base interactions energy: -89.383 where: short stacking energy: -77.388 Base-Backbone interact. energy: 0.599 local terms energy: -106.901298 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -700.104827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.104827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.104827 (E_RNA) where: Base-Base interactions energy: -484.796 where: short stacking energy: -212.059 Base-Backbone interact. energy: -0.121 local terms energy: -215.187985 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -662.579581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.579581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.579581 (E_RNA) where: Base-Base interactions energy: -454.870 where: short stacking energy: -198.678 Base-Backbone interact. energy: -0.471 local terms energy: -207.237903 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -643.161352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.161352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.161352 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -198.105 Base-Backbone interact. energy: -1.420 local terms energy: -198.818154 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -661.446095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.446095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.446095 (E_RNA) where: Base-Base interactions energy: -468.697 where: short stacking energy: -200.660 Base-Backbone interact. energy: -0.308 local terms energy: -192.441026 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -615.213705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.213705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.213705 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -187.150 Base-Backbone interact. energy: -0.439 local terms energy: -183.389688 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -547.402554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402554 (E_RNA) where: Base-Base interactions energy: -372.258 where: short stacking energy: -182.840 Base-Backbone interact. energy: -0.069 local terms energy: -175.075159 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -585.218349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218349 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -189.091 Base-Backbone interact. energy: -0.108 local terms energy: -186.308075 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -469.889577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.889577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.889577 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -158.660 Base-Backbone interact. energy: 2.688 local terms energy: -151.043075 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -204.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.267025 (E_RNA) where: Base-Base interactions energy: -78.492 where: short stacking energy: -62.900 Base-Backbone interact. energy: -1.255 local terms energy: -124.520415 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -4.280 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: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -165.616739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.616739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.616739 (E_RNA) where: Base-Base interactions energy: -66.627 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.197 local terms energy: -98.793717 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: 11.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -690.602374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.602374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.602374 (E_RNA) where: Base-Base interactions energy: -496.900 where: short stacking energy: -212.261 Base-Backbone interact. energy: 0.263 local terms energy: -193.965388 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -56.810 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -669.150149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.150149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.150149 (E_RNA) where: Base-Base interactions energy: -469.458 where: short stacking energy: -211.733 Base-Backbone interact. energy: -0.045 local terms energy: -199.646825 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -641.671043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.671043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.671043 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -195.529 Base-Backbone interact. energy: -2.473 local terms energy: -186.814193 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -656.886344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.886344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.886344 (E_RNA) where: Base-Base interactions energy: -470.438 where: short stacking energy: -198.552 Base-Backbone interact. energy: -0.542 local terms energy: -185.905979 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -621.361860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.361860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.361860 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -180.248 Base-Backbone interact. energy: -1.012 local terms energy: -192.756523 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -559.160889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160889 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -172.290 Base-Backbone interact. energy: 0.093 local terms energy: -170.577230 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -510.058548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.058548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.058548 (E_RNA) where: Base-Base interactions energy: -333.329 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.667 local terms energy: -176.063256 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -440.404833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.404833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.404833 (E_RNA) where: Base-Base interactions energy: -293.765 where: short stacking energy: -139.045 Base-Backbone interact. energy: 0.437 local terms energy: -147.076173 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -36.116 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -199.927412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.927412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.927412 (E_RNA) where: Base-Base interactions energy: -81.914 where: short stacking energy: -61.287 Base-Backbone interact. energy: 2.001 local terms energy: -120.014829 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -2.064 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: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -194.703136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.703136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.703136 (E_RNA) where: Base-Base interactions energy: -70.563 where: short stacking energy: -66.291 Base-Backbone interact. energy: 0.562 local terms energy: -124.701489 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -702.335591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.335591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.335591 (E_RNA) where: Base-Base interactions energy: -491.328 where: short stacking energy: -209.714 Base-Backbone interact. energy: -0.021 local terms energy: -210.987317 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -58.425 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -659.082626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.082626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.082626 (E_RNA) where: Base-Base interactions energy: -457.700 where: short stacking energy: -203.993 Base-Backbone interact. energy: -1.011 local terms energy: -200.371662 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -652.920006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.920006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.920006 (E_RNA) where: Base-Base interactions energy: -464.465 where: short stacking energy: -189.652 Base-Backbone interact. energy: -0.490 local terms energy: -187.964749 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -626.543514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.543514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.543514 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -189.578 Base-Backbone interact. energy: 2.397 local terms energy: -200.506241 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -585.474917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474917 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -183.764 Base-Backbone interact. energy: -1.559 local terms energy: -182.915709 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -582.161968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161968 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.146 local terms energy: -172.905653 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -53.572 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -504.099294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.099294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.099294 (E_RNA) where: Base-Base interactions energy: -332.420 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.330 local terms energy: -171.349097 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -479.232098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.232098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.232098 (E_RNA) where: Base-Base interactions energy: -320.809 where: short stacking energy: -137.833 Base-Backbone interact. energy: -1.314 local terms energy: -157.109288 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -26.815 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -190.123342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.123342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.123342 (E_RNA) where: Base-Base interactions energy: -75.643 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.406 local terms energy: -114.074240 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -5.417 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -182.489371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.489371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.489371 (E_RNA) where: Base-Base interactions energy: -93.212 where: short stacking energy: -59.388 Base-Backbone interact. energy: -1.226 local terms energy: -88.051031 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -1.743 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -700.988712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.988712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.988712 (E_RNA) where: Base-Base interactions energy: -489.248 where: short stacking energy: -212.371 Base-Backbone interact. energy: -0.396 local terms energy: -211.344224 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -655.926104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.926104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.926104 (E_RNA) where: Base-Base interactions energy: -453.928 where: short stacking energy: -202.455 Base-Backbone interact. energy: -0.129 local terms energy: -201.869006 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -60.801 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: 179 Temperature: 1.000000 Total energy: -648.532327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.532327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.532327 (E_RNA) where: Base-Base interactions energy: -462.205 where: short stacking energy: -187.697 Base-Backbone interact. energy: 1.196 local terms energy: -187.523206 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -614.899760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.899760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.899760 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -177.384 Base-Backbone interact. energy: -0.565 local terms energy: -196.995963 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -46.955 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -607.797822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797822 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -190.158 Base-Backbone interact. energy: -0.877 local terms energy: -190.577545 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -49.575 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -566.382431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.382431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382431 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -183.208 Base-Backbone interact. energy: -0.015 local terms energy: -180.117309 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -45.981 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: 179 Temperature: 1.200000 Total energy: -528.583804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.583804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.583804 (E_RNA) where: Base-Base interactions energy: -356.716 where: short stacking energy: -158.197 Base-Backbone interact. energy: -1.431 local terms energy: -170.436579 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -473.490675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.490675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.490675 (E_RNA) where: Base-Base interactions energy: -345.414 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.151 local terms energy: -127.925908 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -192.915893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.915893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.915893 (E_RNA) where: Base-Base interactions energy: -83.998 where: short stacking energy: -80.076 Base-Backbone interact. energy: -1.991 local terms energy: -106.927312 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -177.301709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.301709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.301709 (E_RNA) where: Base-Base interactions energy: -71.978 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.144 local terms energy: -105.179255 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -1.125 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -701.197759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.197759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.197759 (E_RNA) where: Base-Base interactions energy: -497.411 where: short stacking energy: -207.571 Base-Backbone interact. energy: -1.044 local terms energy: -202.742606 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -63.955 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: 180 Temperature: 0.950000 Total energy: -657.149729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.149729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.149729 (E_RNA) where: Base-Base interactions energy: -456.038 where: short stacking energy: -201.236 Base-Backbone interact. energy: -0.110 local terms energy: -201.001539 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -657.441679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.441679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.441679 (E_RNA) where: Base-Base interactions energy: -479.870 where: short stacking energy: -193.740 Base-Backbone interact. energy: 0.004 local terms energy: -177.575860 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -44.237 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -621.712788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.712788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.712788 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.818 local terms energy: -193.200536 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -616.797535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.797535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.797535 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -185.679 Base-Backbone interact. energy: -0.696 local terms energy: -183.940248 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -47.403 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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -570.223617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.223617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223617 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -176.111 Base-Backbone interact. energy: -1.449 local terms energy: -182.836188 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -53.416 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -504.113973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.113973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.113973 (E_RNA) where: Base-Base interactions energy: -343.851 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.248 local terms energy: -160.015203 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -38.709 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -497.360917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.360917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.360917 (E_RNA) where: Base-Base interactions energy: -350.865 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.283 local terms energy: -146.212519 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -19.222 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -193.025874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.025874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.025874 (E_RNA) where: Base-Base interactions energy: -81.071 where: short stacking energy: -67.114 Base-Backbone interact. energy: 0.452 local terms energy: -112.406544 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -174.173229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.173229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.173229 (E_RNA) where: Base-Base interactions energy: -71.665 where: short stacking energy: -59.444 Base-Backbone interact. energy: -0.258 local terms energy: -102.250360 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -3.266 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -705.228000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.228000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.228000 (E_RNA) where: Base-Base interactions energy: -491.982 where: short stacking energy: -223.366 Base-Backbone interact. energy: -0.004 local terms energy: -213.242690 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -667.853871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.853871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.853871 (E_RNA) where: Base-Base interactions energy: -467.978 where: short stacking energy: -187.665 Base-Backbone interact. energy: -1.895 local terms energy: -197.981049 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -647.458547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.458547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.458547 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -198.774 Base-Backbone interact. energy: 0.161 local terms energy: -197.109338 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -640.340721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.340721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340721 (E_RNA) where: Base-Base interactions energy: -453.002 where: short stacking energy: -193.579 Base-Backbone interact. energy: 0.221 local terms energy: -187.559374 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -55.925 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -623.055029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.055029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.055029 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -178.836 Base-Backbone interact. energy: -0.004 local terms energy: -192.020819 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -59.509 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -596.491138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.491138 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -200.613 Base-Backbone interact. energy: -1.006 local terms energy: -182.362848 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -462.774572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.774572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.774572 (E_RNA) where: Base-Base interactions energy: -310.789 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.403 local terms energy: -151.582998 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -516.119021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.119021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.119021 (E_RNA) where: Base-Base interactions energy: -347.724 where: short stacking energy: -168.251 Base-Backbone interact. energy: -1.068 local terms energy: -167.326622 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -177.825521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.825521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.825521 (E_RNA) where: Base-Base interactions energy: -64.119 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.439 local terms energy: -113.267108 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: 1.834 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -178.629671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.629671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.629671 (E_RNA) where: Base-Base interactions energy: -75.176 where: short stacking energy: -51.502 Base-Backbone interact. energy: -1.111 local terms energy: -102.342905 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -7.303 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: 182 Temperature: 0.900000 Total energy: -692.962220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.962220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.962220 (E_RNA) where: Base-Base interactions energy: -480.679 where: short stacking energy: -202.831 Base-Backbone interact. energy: -1.991 local terms energy: -210.292152 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -54.506 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -695.459531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.459531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.459531 (E_RNA) where: Base-Base interactions energy: -489.172 where: short stacking energy: -216.244 Base-Backbone interact. energy: -0.111 local terms energy: -206.176681 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -63.676 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -644.739331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.739331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.739331 (E_RNA) where: Base-Base interactions energy: -457.855 where: short stacking energy: -205.795 Base-Backbone interact. energy: -0.258 local terms energy: -186.626118 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -48.966 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -621.929327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.929327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.929327 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -203.529 Base-Backbone interact. energy: -1.167 local terms energy: -197.425167 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -58.317 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -586.615292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615292 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.092 local terms energy: -181.680573 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -597.761577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.761577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.761577 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -184.790 Base-Backbone interact. energy: -0.113 local terms energy: -173.289411 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -54.820 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: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -553.785916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785916 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.164 local terms energy: -171.661205 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -498.142475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.142475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142475 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.593 local terms energy: -171.310150 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -28.992 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -216.271196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.271196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.271196 (E_RNA) where: Base-Base interactions energy: -101.744 where: short stacking energy: -66.131 Base-Backbone interact. energy: 0.649 local terms energy: -115.176762 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -178.775421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.775421 (E_RNA) where: Base-Base interactions energy: -74.395 where: short stacking energy: -61.230 Base-Backbone interact. energy: 1.022 local terms energy: -105.403141 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -686.131401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.131401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.131401 (E_RNA) where: Base-Base interactions energy: -490.128 where: short stacking energy: -196.290 Base-Backbone interact. energy: 0.372 local terms energy: -196.375289 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -52.395 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -654.829865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.829865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.829865 (E_RNA) where: Base-Base interactions energy: -452.271 where: short stacking energy: -201.219 Base-Backbone interact. energy: -0.200 local terms energy: -202.359674 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -60.878 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -678.113066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.113066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.113066 (E_RNA) where: Base-Base interactions energy: -474.702 where: short stacking energy: -211.299 Base-Backbone interact. energy: -0.406 local terms energy: -203.005331 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -61.302 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -631.293058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.293058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.293058 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -199.346 Base-Backbone interact. energy: -1.070 local terms energy: -198.293586 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -56.236 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: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -598.366789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.366789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366789 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.895 local terms energy: -181.026627 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -613.222264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.222264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.222264 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.047 local terms energy: -186.336455 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -531.880118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.880118 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.732 local terms energy: -159.896145 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -520.473536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.473536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473536 (E_RNA) where: Base-Base interactions energy: -362.234 where: short stacking energy: -143.956 Base-Backbone interact. energy: -1.114 local terms energy: -157.125618 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -238.895290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.895290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.895290 (E_RNA) where: Base-Base interactions energy: -113.431 where: short stacking energy: -72.360 Base-Backbone interact. energy: -1.322 local terms energy: -124.142135 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -1.063 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -220.379703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.379703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.379703 (E_RNA) where: Base-Base interactions energy: -101.933 where: short stacking energy: -72.123 Base-Backbone interact. energy: 1.369 local terms energy: -119.815284 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -682.237617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.237617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.237617 (E_RNA) where: Base-Base interactions energy: -477.496 where: short stacking energy: -188.984 Base-Backbone interact. energy: -1.375 local terms energy: -203.367583 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -658.708052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.708052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.708052 (E_RNA) where: Base-Base interactions energy: -445.700 where: short stacking energy: -194.829 Base-Backbone interact. energy: -0.219 local terms energy: -212.789319 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -59.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -686.613398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.613398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.613398 (E_RNA) where: Base-Base interactions energy: -478.852 where: short stacking energy: -209.362 Base-Backbone interact. energy: -1.449 local terms energy: -206.312167 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -624.360039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.360039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.360039 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -206.546 Base-Backbone interact. energy: -0.597 local terms energy: -196.893403 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -598.247278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.247278 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -193.350 Base-Backbone interact. energy: -0.045 local terms energy: -188.239684 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -59.174 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -595.169920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.169920 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -185.946 Base-Backbone interact. energy: -0.058 local terms energy: -173.609349 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -541.501762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.501762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501762 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.710 local terms energy: -177.913841 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -46.664 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: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -546.613018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.613018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.613018 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.697 local terms energy: -166.257999 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -274.874804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.874804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.874804 (E_RNA) where: Base-Base interactions energy: -152.374 where: short stacking energy: -90.398 Base-Backbone interact. energy: -0.460 local terms energy: -122.040885 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -197.032238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.032238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.032238 (E_RNA) where: Base-Base interactions energy: -59.367 where: short stacking energy: -55.623 Base-Backbone interact. energy: -1.453 local terms energy: -136.212897 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -693.820706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.820706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.820706 (E_RNA) where: Base-Base interactions energy: -497.283 where: short stacking energy: -200.906 Base-Backbone interact. energy: -0.491 local terms energy: -196.046927 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -52.250 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -697.311545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.311545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.311545 (E_RNA) where: Base-Base interactions energy: -480.628 where: short stacking energy: -222.421 Base-Backbone interact. energy: -0.001 local terms energy: -216.682552 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -648.112363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.112363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.112363 (E_RNA) where: Base-Base interactions energy: -457.155 where: short stacking energy: -200.063 Base-Backbone interact. energy: -0.537 local terms energy: -190.419815 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -58.297 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: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -622.121312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.121312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.121312 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -189.946 Base-Backbone interact. energy: -0.545 local terms energy: -187.331982 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -597.094365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094365 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -185.512 Base-Backbone interact. energy: 0.447 local terms energy: -192.760456 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -55.462 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -604.711338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711338 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -178.007 Base-Backbone interact. energy: -0.677 local terms energy: -182.287648 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -57.627 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: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -539.791367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.791367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791367 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.193 local terms energy: -175.397657 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -515.198162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.198162 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -169.407 Base-Backbone interact. energy: 0.385 local terms energy: -155.455290 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -260.318333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.318333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.318333 (E_RNA) where: Base-Base interactions energy: -144.520 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.509 local terms energy: -115.289226 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -16.599 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -208.347432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.347432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.347432 (E_RNA) where: Base-Base interactions energy: -109.974 where: short stacking energy: -69.342 Base-Backbone interact. energy: -3.905 local terms energy: -94.468757 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -697.886440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.886440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.886440 (E_RNA) where: Base-Base interactions energy: -507.271 where: short stacking energy: -205.520 Base-Backbone interact. energy: -1.206 local terms energy: -189.410030 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -707.990616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.990616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.990616 (E_RNA) where: Base-Base interactions energy: -493.011 where: short stacking energy: -223.395 Base-Backbone interact. energy: -0.241 local terms energy: -214.739315 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -64.591 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -643.006395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.006395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.006395 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -203.320 Base-Backbone interact. energy: -0.721 local terms energy: -198.635264 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -643.838262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.838262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.838262 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -198.077 Base-Backbone interact. energy: -0.927 local terms energy: -193.762371 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -58.557 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -617.723755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.723755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.723755 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -177.363 Base-Backbone interact. energy: -0.501 local terms energy: -174.032971 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.728 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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -584.210138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210138 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -185.605 Base-Backbone interact. energy: -0.248 local terms energy: -170.069867 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -548.321679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.321679 (E_RNA) where: Base-Base interactions energy: -380.930 where: short stacking energy: -159.225 Base-Backbone interact. energy: -1.108 local terms energy: -166.283952 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -512.194640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.194640 (E_RNA) where: Base-Base interactions energy: -351.404 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.685 local terms energy: -160.105068 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -41.299 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -186.063196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.063196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.063196 (E_RNA) where: Base-Base interactions energy: -65.230 where: short stacking energy: -49.296 Base-Backbone interact. energy: -0.668 local terms energy: -120.164939 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -233.083564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.083564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.083564 (E_RNA) where: Base-Base interactions energy: -112.121 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.151 local terms energy: -120.811382 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -693.955372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.955372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.955372 (E_RNA) where: Base-Base interactions energy: -496.548 where: short stacking energy: -195.503 Base-Backbone interact. energy: -0.199 local terms energy: -197.207966 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -700.866431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.866431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.866431 (E_RNA) where: Base-Base interactions energy: -480.108 where: short stacking energy: -217.832 Base-Backbone interact. energy: -0.089 local terms energy: -220.669766 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -61.753 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -660.490463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.490463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.490463 (E_RNA) where: Base-Base interactions energy: -451.580 where: short stacking energy: -201.873 Base-Backbone interact. energy: -0.297 local terms energy: -208.613980 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -642.798421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.798421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.798421 (E_RNA) where: Base-Base interactions energy: -454.707 where: short stacking energy: -189.535 Base-Backbone interact. energy: -0.089 local terms energy: -188.002508 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -618.912471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.912471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.912471 (E_RNA) where: Base-Base interactions energy: -441.256 where: short stacking energy: -194.156 Base-Backbone interact. energy: -0.232 local terms energy: -177.424668 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -601.153692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.153692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153692 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -192.370 Base-Backbone interact. energy: 1.317 local terms energy: -168.363272 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -530.378173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.378173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378173 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -155.901 Base-Backbone interact. energy: 0.802 local terms energy: -146.908636 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -527.404720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.404720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.404720 (E_RNA) where: Base-Base interactions energy: -351.372 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.306 local terms energy: -175.726766 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -192.529392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.529392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.529392 (E_RNA) where: Base-Base interactions energy: -85.151 where: short stacking energy: -63.857 Base-Backbone interact. energy: -0.942 local terms energy: -106.436483 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: 4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -223.270545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.270545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.270545 (E_RNA) where: Base-Base interactions energy: -95.931 where: short stacking energy: -64.738 Base-Backbone interact. energy: -0.607 local terms energy: -126.732861 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -11.493 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -698.175076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.175076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.175076 (E_RNA) where: Base-Base interactions energy: -485.982 where: short stacking energy: -216.198 Base-Backbone interact. energy: -0.523 local terms energy: -211.669862 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -674.529799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.529799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.529799 (E_RNA) where: Base-Base interactions energy: -490.402 where: short stacking energy: -197.567 Base-Backbone interact. energy: -1.553 local terms energy: -182.574738 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -648.248915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.248915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.248915 (E_RNA) where: Base-Base interactions energy: -457.479 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.656 local terms energy: -190.114105 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -636.205208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.205208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.205208 (E_RNA) where: Base-Base interactions energy: -448.399 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.082 local terms energy: -187.723901 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -58.639 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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -604.682509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.682509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.682509 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -200.728 Base-Backbone interact. energy: -0.169 local terms energy: -196.083719 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -601.208583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.208583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208583 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -188.440 Base-Backbone interact. energy: -0.637 local terms energy: -191.099428 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -531.979476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.979476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.979476 (E_RNA) where: Base-Base interactions energy: -361.082 where: short stacking energy: -148.559 Base-Backbone interact. energy: -1.187 local terms energy: -169.710328 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -23.660 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -508.007335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007335 (E_RNA) where: Base-Base interactions energy: -344.112 where: short stacking energy: -162.887 Base-Backbone interact. energy: 0.472 local terms energy: -164.366763 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -203.093347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.093347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.093347 (E_RNA) where: Base-Base interactions energy: -84.326 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.450 local terms energy: -118.317301 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -3.096 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -182.162143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.162143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.162143 (E_RNA) where: Base-Base interactions energy: -82.288 where: short stacking energy: -67.201 Base-Backbone interact. energy: -1.318 local terms energy: -98.555754 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -6.472 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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -715.282226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.282226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.282226 (E_RNA) where: Base-Base interactions energy: -500.755 where: short stacking energy: -223.089 Base-Backbone interact. energy: -0.028 local terms energy: -214.498839 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -61.645 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -648.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.934535 (E_RNA) where: Base-Base interactions energy: -450.378 where: short stacking energy: -197.240 Base-Backbone interact. energy: -0.398 local terms energy: -198.158487 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -664.538493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.538493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.538493 (E_RNA) where: Base-Base interactions energy: -477.870 where: short stacking energy: -184.922 Base-Backbone interact. energy: -2.293 local terms energy: -184.374871 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -649.846553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.846553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.846553 (E_RNA) where: Base-Base interactions energy: -449.821 where: short stacking energy: -197.556 Base-Backbone interact. energy: -2.031 local terms energy: -197.995033 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -597.357572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357572 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -207.257 Base-Backbone interact. energy: -1.329 local terms energy: -177.756431 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -512.456077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.456077 (E_RNA) where: Base-Base interactions energy: -346.912 where: short stacking energy: -139.127 Base-Backbone interact. energy: -1.080 local terms energy: -164.464439 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -22.962 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -587.712818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712818 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -176.236 Base-Backbone interact. energy: -0.441 local terms energy: -187.759947 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -53.668 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -516.900803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.900803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.900803 (E_RNA) where: Base-Base interactions energy: -349.971 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.814 local terms energy: -166.116132 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -208.433121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.433121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.433121 (E_RNA) where: Base-Base interactions energy: -86.096 where: short stacking energy: -79.582 Base-Backbone interact. energy: 0.624 local terms energy: -122.961989 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -9.952 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -183.814817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.814817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.814817 (E_RNA) where: Base-Base interactions energy: -75.209 where: short stacking energy: -48.113 Base-Backbone interact. energy: 3.390 local terms energy: -111.995393 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: 2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -711.646762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.646762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.646762 (E_RNA) where: Base-Base interactions energy: -502.051 where: short stacking energy: -222.867 Base-Backbone interact. energy: -0.739 local terms energy: -208.857189 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -666.411689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.411689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.411689 (E_RNA) where: Base-Base interactions energy: -475.754 where: short stacking energy: -207.139 Base-Backbone interact. energy: -0.386 local terms energy: -190.271452 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -656.718975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.718975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.718975 (E_RNA) where: Base-Base interactions energy: -463.961 where: short stacking energy: -193.843 Base-Backbone interact. energy: -1.038 local terms energy: -191.720113 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -643.345911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.345911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.345911 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -201.733 Base-Backbone interact. energy: -0.769 local terms energy: -196.151734 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -595.276936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.276936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.276936 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -186.197 Base-Backbone interact. energy: -0.309 local terms energy: -184.100782 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -505.659835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.659835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.659835 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.212 local terms energy: -148.227923 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -583.536879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.536879 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.753 local terms energy: -181.286933 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -52.514 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -525.369275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.369275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.369275 (E_RNA) where: Base-Base interactions energy: -354.446 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.372 local terms energy: -170.550957 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -213.661544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.661544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.661544 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -63.333 Base-Backbone interact. energy: 2.628 local terms energy: -118.769781 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -200.763030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.763030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.763030 (E_RNA) where: Base-Base interactions energy: -89.730 where: short stacking energy: -70.915 Base-Backbone interact. energy: -0.166 local terms energy: -110.866791 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -713.649807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.649807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.649807 (E_RNA) where: Base-Base interactions energy: -505.407 where: short stacking energy: -214.748 Base-Backbone interact. energy: -0.324 local terms energy: -207.918662 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -667.532976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.532976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.532976 (E_RNA) where: Base-Base interactions energy: -472.510 where: short stacking energy: -198.474 Base-Backbone interact. energy: -0.501 local terms energy: -194.521659 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -48.087 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -645.468569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.468569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.468569 (E_RNA) where: Base-Base interactions energy: -460.961 where: short stacking energy: -189.855 Base-Backbone interact. energy: -1.383 local terms energy: -183.125085 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -642.785164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.785164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.785164 (E_RNA) where: Base-Base interactions energy: -449.042 where: short stacking energy: -199.556 Base-Backbone interact. energy: -0.317 local terms energy: -193.426462 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -599.475660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475660 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -190.554 Base-Backbone interact. energy: -0.662 local terms energy: -188.897610 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -52.828 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -585.629886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.629886 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.092 local terms energy: -175.556233 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -26.597 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -477.970816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.970816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.970816 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -145.813 Base-Backbone interact. energy: 2.370 local terms energy: -148.584963 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -25.638 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -520.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.695130 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -155.910 Base-Backbone interact. energy: 1.774 local terms energy: -181.994697 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -47.989 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -197.295403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.295403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.295403 (E_RNA) where: Base-Base interactions energy: -96.041 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.670 local terms energy: -100.584291 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -195.969511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.969511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.969511 (E_RNA) where: Base-Base interactions energy: -85.252 where: short stacking energy: -56.106 Base-Backbone interact. energy: 0.660 local terms energy: -111.377401 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -715.261398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.261398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.261398 (E_RNA) where: Base-Base interactions energy: -499.585 where: short stacking energy: -221.377 Base-Backbone interact. energy: -0.684 local terms energy: -214.992411 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -663.756454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.756454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.756454 (E_RNA) where: Base-Base interactions energy: -463.009 where: short stacking energy: -191.968 Base-Backbone interact. energy: -0.664 local terms energy: -200.083416 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -649.818951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.818951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.818951 (E_RNA) where: Base-Base interactions energy: -461.137 where: short stacking energy: -196.184 Base-Backbone interact. energy: -0.006 local terms energy: -188.675737 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -640.483686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.483686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.483686 (E_RNA) where: Base-Base interactions energy: -448.101 where: short stacking energy: -192.329 Base-Backbone interact. energy: -0.311 local terms energy: -192.071103 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -611.955046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.955046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.955046 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -177.800 Base-Backbone interact. energy: -0.243 local terms energy: -175.464842 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.421 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: 192 Temperature: 1.150000 Total energy: -562.706542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.706542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.706542 (E_RNA) where: Base-Base interactions energy: -367.952 where: short stacking energy: -186.303 Base-Backbone interact. energy: -0.080 local terms energy: -194.674074 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -531.338737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.338737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.338737 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -168.336 Base-Backbone interact. energy: -1.222 local terms energy: -162.148095 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.143 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -443.661144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.661144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.661144 (E_RNA) where: Base-Base interactions energy: -296.969 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.725 local terms energy: -145.967893 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -219.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.450771 (E_RNA) where: Base-Base interactions energy: -116.530 where: short stacking energy: -78.435 Base-Backbone interact. energy: 0.003 local terms energy: -102.923963 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -201.642164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.642164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.642164 (E_RNA) where: Base-Base interactions energy: -84.994 where: short stacking energy: -59.343 Base-Backbone interact. energy: -0.594 local terms energy: -116.054767 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -716.777837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.777837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.777837 (E_RNA) where: Base-Base interactions energy: -498.146 where: short stacking energy: -223.150 Base-Backbone interact. energy: -2.175 local terms energy: -216.456937 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -671.118224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.118224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.118224 (E_RNA) where: Base-Base interactions energy: -481.447 where: short stacking energy: -200.639 Base-Backbone interact. energy: -0.537 local terms energy: -189.134476 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -54.235 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -649.280843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.280843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.280843 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -192.850 Base-Backbone interact. energy: -1.579 local terms energy: -194.388822 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -53.788 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -625.115261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.115261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.115261 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -189.447 Base-Backbone interact. energy: -0.564 local terms energy: -191.552998 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -48.120 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -626.078410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.078410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.078410 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -198.549 Base-Backbone interact. energy: -0.141 local terms energy: -186.099829 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -54.367 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -542.007453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.007453 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.623 local terms energy: -172.447474 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -535.922000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.922000 (E_RNA) where: Base-Base interactions energy: -372.958 where: short stacking energy: -163.995 Base-Backbone interact. energy: -1.523 local terms energy: -161.441671 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -502.524075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.524075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.524075 (E_RNA) where: Base-Base interactions energy: -340.993 where: short stacking energy: -153.822 Base-Backbone interact. energy: -2.066 local terms energy: -159.464994 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -33.145 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -195.929586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.929586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.929586 (E_RNA) where: Base-Base interactions energy: -78.360 where: short stacking energy: -66.006 Base-Backbone interact. energy: -1.393 local terms energy: -116.176179 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -183.745875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.745875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.745875 (E_RNA) where: Base-Base interactions energy: -66.168 where: short stacking energy: -50.763 Base-Backbone interact. energy: -0.780 local terms energy: -116.798253 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -710.595643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.595643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.595643 (E_RNA) where: Base-Base interactions energy: -486.788 where: short stacking energy: -219.345 Base-Backbone interact. energy: -0.643 local terms energy: -223.164033 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -679.123509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.123509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.123509 (E_RNA) where: Base-Base interactions energy: -484.199 where: short stacking energy: -193.028 Base-Backbone interact. energy: 0.173 local terms energy: -195.097589 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -647.401078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.401078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.401078 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -200.763 Base-Backbone interact. energy: -0.213 local terms energy: -204.450853 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -632.582348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.582348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.582348 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -182.276 Base-Backbone interact. energy: -0.608 local terms energy: -205.451842 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -54.098 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -628.817045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.817045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.817045 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -185.229 Base-Backbone interact. energy: -0.348 local terms energy: -197.604923 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -552.470924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.470924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.470924 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -180.695 Base-Backbone interact. energy: 3.824 local terms energy: -163.068772 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -556.905753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.905753 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.441 local terms energy: -173.313770 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -467.579712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.579712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.579712 (E_RNA) where: Base-Base interactions energy: -336.961 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.522 local terms energy: -130.096907 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -210.838159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.838159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.838159 (E_RNA) where: Base-Base interactions energy: -98.856 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.418 local terms energy: -111.563986 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -177.726152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.726152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.726152 (E_RNA) where: Base-Base interactions energy: -62.409 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.832 local terms energy: -114.485715 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -697.122271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.122271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.122271 (E_RNA) where: Base-Base interactions energy: -486.360 where: short stacking energy: -223.201 Base-Backbone interact. energy: -0.936 local terms energy: -209.826741 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -671.532375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.532375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.532375 (E_RNA) where: Base-Base interactions energy: -476.255 where: short stacking energy: -197.834 Base-Backbone interact. energy: -1.932 local terms energy: -193.345078 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -651.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.431163 (E_RNA) where: Base-Base interactions energy: -454.490 where: short stacking energy: -203.075 Base-Backbone interact. energy: -1.567 local terms energy: -195.373896 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -644.597726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.597726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.597726 (E_RNA) where: Base-Base interactions energy: -459.026 where: short stacking energy: -202.641 Base-Backbone interact. energy: -0.756 local terms energy: -184.815745 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -611.826350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.826350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.826350 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.749 local terms energy: -187.290326 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -52.141 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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -569.171406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.171406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171406 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -175.695 Base-Backbone interact. energy: -0.988 local terms energy: -182.834258 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -518.869121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.869121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.869121 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.107 local terms energy: -163.962863 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -413.664722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.664722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.664722 (E_RNA) where: Base-Base interactions energy: -285.686 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.538 local terms energy: -127.440616 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -24.183 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -221.997058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.997058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.997058 (E_RNA) where: Base-Base interactions energy: -93.869 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.235 local terms energy: -127.893280 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -0.847 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -217.547633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.547633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.547633 (E_RNA) where: Base-Base interactions energy: -116.597 where: short stacking energy: -67.782 Base-Backbone interact. energy: -0.284 local terms energy: -100.667215 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -3.443 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: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -694.409017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.409017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.409017 (E_RNA) where: Base-Base interactions energy: -481.164 where: short stacking energy: -197.582 Base-Backbone interact. energy: 0.028 local terms energy: -213.273287 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -54.589 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -695.853140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.853140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.853140 (E_RNA) where: Base-Base interactions energy: -485.811 where: short stacking energy: -218.063 Base-Backbone interact. energy: -0.160 local terms energy: -209.881334 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -661.154985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.154985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.154985 (E_RNA) where: Base-Base interactions energy: -451.508 where: short stacking energy: -209.766 Base-Backbone interact. energy: -1.284 local terms energy: -208.363880 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -60.356 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -627.354015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.354015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.354015 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -199.047 Base-Backbone interact. energy: -0.191 local terms energy: -199.134660 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -53.009 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: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -592.859841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.859841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859841 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.523 local terms energy: -181.785462 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -570.644076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644076 (E_RNA) where: Base-Base interactions energy: -376.107 where: short stacking energy: -182.453 Base-Backbone interact. energy: -0.350 local terms energy: -194.186617 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -525.855616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.855616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.855616 (E_RNA) where: Base-Base interactions energy: -363.831 where: short stacking energy: -157.989 Base-Backbone interact. energy: -1.376 local terms energy: -160.648788 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -386.355060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.355060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.355060 (E_RNA) where: Base-Base interactions energy: -240.942 where: short stacking energy: -123.712 Base-Backbone interact. energy: -1.336 local terms energy: -144.076716 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -281.946819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.946819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.946819 (E_RNA) where: Base-Base interactions energy: -149.481 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.648 local terms energy: -131.817970 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -200.821009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.821009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.821009 (E_RNA) where: Base-Base interactions energy: -83.900 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.457 local terms energy: -116.463766 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.936 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: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -690.334017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.334017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.334017 (E_RNA) where: Base-Base interactions energy: -479.743 where: short stacking energy: -198.528 Base-Backbone interact. energy: -0.252 local terms energy: -210.338594 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -655.448518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.448518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.448518 (E_RNA) where: Base-Base interactions energy: -451.199 where: short stacking energy: -204.911 Base-Backbone interact. energy: -0.431 local terms energy: -203.818660 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -686.920857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.920857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.920857 (E_RNA) where: Base-Base interactions energy: -477.223 where: short stacking energy: -198.162 Base-Backbone interact. energy: -1.785 local terms energy: -207.913605 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -62.026 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -629.639013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.639013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.639013 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -184.692 Base-Backbone interact. energy: 0.813 local terms energy: -180.845920 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -53.716 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -643.377745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.377745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.377745 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -199.109 Base-Backbone interact. energy: -0.644 local terms energy: -200.979871 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -59.001 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: 197 Temperature: 1.150000 Total energy: -535.825543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825543 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.506 local terms energy: -166.275285 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -42.152 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -549.669315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669315 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -176.304 Base-Backbone interact. energy: 1.675 local terms energy: -177.347909 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -55.468 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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -281.505953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.505953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.505953 (E_RNA) where: Base-Base interactions energy: -146.647 where: short stacking energy: -88.224 Base-Backbone interact. energy: 0.465 local terms energy: -135.323861 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -401.000643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.000643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.000643 (E_RNA) where: Base-Base interactions energy: -253.351 where: short stacking energy: -108.146 Base-Backbone interact. energy: -1.141 local terms energy: -146.508204 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -24.787 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -172.969407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.969407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.969407 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -54.421 Base-Backbone interact. energy: -0.716 local terms energy: -100.003127 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -673.621296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.621296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.621296 (E_RNA) where: Base-Base interactions energy: -463.175 where: short stacking energy: -205.054 Base-Backbone interact. energy: -0.242 local terms energy: -210.204444 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -681.049124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.049124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.049124 (E_RNA) where: Base-Base interactions energy: -482.675 where: short stacking energy: -202.103 Base-Backbone interact. energy: -2.174 local terms energy: -196.199831 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -54.243 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -682.145595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.145595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.145595 (E_RNA) where: Base-Base interactions energy: -476.258 where: short stacking energy: -207.415 Base-Backbone interact. energy: -0.583 local terms energy: -205.304503 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -611.845907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.845907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.845907 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -186.133 Base-Backbone interact. energy: 0.875 local terms energy: -181.423946 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -622.906468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.906468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.906468 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -196.432 Base-Backbone interact. energy: -0.584 local terms energy: -187.254140 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -535.309684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.309684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.309684 (E_RNA) where: Base-Base interactions energy: -359.224 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.297 local terms energy: -175.789020 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -44.588 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: 198 Temperature: 1.200000 Total energy: -569.087081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087081 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -189.098 Base-Backbone interact. energy: -0.329 local terms energy: -187.419504 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -54.352 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -314.325308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.325308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.325308 (E_RNA) where: Base-Base interactions energy: -202.877 where: short stacking energy: -106.277 Base-Backbone interact. energy: -2.441 local terms energy: -109.008037 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -16.038 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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -449.500917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.500917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.500917 (E_RNA) where: Base-Base interactions energy: -300.023 where: short stacking energy: -129.197 Base-Backbone interact. energy: -1.624 local terms energy: -147.853704 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -184.876915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.876915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.876915 (E_RNA) where: Base-Base interactions energy: -71.767 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.681 local terms energy: -112.429534 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: 6.826 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: 199 Temperature: 0.900000 Total energy: -689.330165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.330165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.330165 (E_RNA) where: Base-Base interactions energy: -478.710 where: short stacking energy: -200.417 Base-Backbone interact. energy: -0.201 local terms energy: -210.418899 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -57.105 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -702.123090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.123090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.123090 (E_RNA) where: Base-Base interactions energy: -481.511 where: short stacking energy: -213.163 Base-Backbone interact. energy: -0.585 local terms energy: -220.027150 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -653.251712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.251712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.251712 (E_RNA) where: Base-Base interactions energy: -463.037 where: short stacking energy: -191.860 Base-Backbone interact. energy: -0.586 local terms energy: -189.628813 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -52.080 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -635.805604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.805604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.805604 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -193.007 Base-Backbone interact. energy: -0.264 local terms energy: -199.301883 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -57.410 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -607.163536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.163536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163536 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -179.079 Base-Backbone interact. energy: -0.656 local terms energy: -169.977564 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -567.627816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.627816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627816 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -179.546 Base-Backbone interact. energy: -0.514 local terms energy: -185.763468 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -548.982268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.982268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.982268 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.238 local terms energy: -177.089872 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -459.771274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.771274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771274 (E_RNA) where: Base-Base interactions energy: -311.954 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.216 local terms energy: -147.601624 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -289.154096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.154096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.154096 (E_RNA) where: Base-Base interactions energy: -159.429 where: short stacking energy: -96.038 Base-Backbone interact. energy: 2.162 local terms energy: -131.887232 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -18.854 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -214.939636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.939636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.939636 (E_RNA) where: Base-Base interactions energy: -100.434 where: short stacking energy: -72.327 Base-Backbone interact. energy: 0.626 local terms energy: -115.131773 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: 4.257 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -708.423970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.423970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.423970 (E_RNA) where: Base-Base interactions energy: -487.248 where: short stacking energy: -218.527 Base-Backbone interact. energy: -0.394 local terms energy: -220.781940 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -62.748 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: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -669.864098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.864098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.864098 (E_RNA) where: Base-Base interactions energy: -466.105 where: short stacking energy: -201.836 Base-Backbone interact. energy: -0.003 local terms energy: -203.756785 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -59.544 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: 200 Temperature: 1.000000 Total energy: -654.821576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.821576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821576 (E_RNA) where: Base-Base interactions energy: -463.535 where: short stacking energy: -195.231 Base-Backbone interact. energy: -0.570 local terms energy: -190.716522 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -635.584883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.584883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.584883 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -195.957 Base-Backbone interact. energy: -0.188 local terms energy: -193.210975 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -626.788296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.788296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.788296 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -187.536 Base-Backbone interact. energy: -0.912 local terms energy: -184.908124 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -554.052360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.052360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052360 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -178.567 Base-Backbone interact. energy: 1.573 local terms energy: -175.823765 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -51.785 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -537.869824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.869824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.869824 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -178.316 Base-Backbone interact. energy: -0.113 local terms energy: -159.354183 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -493.138870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.138870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.138870 (E_RNA) where: Base-Base interactions energy: -335.927 where: short stacking energy: -161.370 Base-Backbone interact. energy: -1.280 local terms energy: -155.931449 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -266.193389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.193389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.193389 (E_RNA) where: Base-Base interactions energy: -141.715 where: short stacking energy: -90.300 Base-Backbone interact. energy: 1.989 local terms energy: -126.467869 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -182.949657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.949657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.949657 (E_RNA) where: Base-Base interactions energy: -87.426 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.501 local terms energy: -95.023057 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -720.584634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.584634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.584634 (E_RNA) where: Base-Base interactions energy: -503.038 where: short stacking energy: -226.180 Base-Backbone interact. energy: -0.028 local terms energy: -217.518681 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -67.334 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -667.226401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.226401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.226401 (E_RNA) where: Base-Base interactions energy: -476.672 where: short stacking energy: -192.264 Base-Backbone interact. energy: -1.223 local terms energy: -189.331159 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.687 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -659.136267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.136267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.136267 (E_RNA) where: Base-Base interactions energy: -466.645 where: short stacking energy: -214.191 Base-Backbone interact. energy: -0.237 local terms energy: -192.254998 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -654.074521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.074521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.074521 (E_RNA) where: Base-Base interactions energy: -448.239 where: short stacking energy: -202.673 Base-Backbone interact. energy: -0.557 local terms energy: -205.278528 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -61.104 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -628.770597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.770597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.770597 (E_RNA) where: Base-Base interactions energy: -451.651 where: short stacking energy: -189.105 Base-Backbone interact. energy: -0.799 local terms energy: -176.319860 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -49.510 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -529.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928920 (E_RNA) where: Base-Base interactions energy: -354.997 where: short stacking energy: -155.628 Base-Backbone interact. energy: 1.134 local terms energy: -176.065603 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -555.641771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.641771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641771 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -187.678 Base-Backbone interact. energy: -1.438 local terms energy: -165.833301 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -471.028919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.028919 (E_RNA) where: Base-Base interactions energy: -316.626 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.343 local terms energy: -154.060031 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -285.272760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.272760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.272760 (E_RNA) where: Base-Base interactions energy: -173.797 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.218 local terms energy: -111.257335 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -189.900374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.900374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.900374 (E_RNA) where: Base-Base interactions energy: -84.266 where: short stacking energy: -58.695 Base-Backbone interact. energy: -1.061 local terms energy: -104.573453 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -710.276967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.276967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.276967 (E_RNA) where: Base-Base interactions energy: -497.327 where: short stacking energy: -220.302 Base-Backbone interact. energy: -1.093 local terms energy: -211.857841 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -67.549 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -676.257041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.257041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.257041 (E_RNA) where: Base-Base interactions energy: -495.589 where: short stacking energy: -200.350 Base-Backbone interact. energy: -0.441 local terms energy: -180.226532 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -659.775644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.775644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.775644 (E_RNA) where: Base-Base interactions energy: -461.810 where: short stacking energy: -202.127 Base-Backbone interact. energy: 3.235 local terms energy: -201.200857 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -633.822688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.822688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.822688 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -196.985 Base-Backbone interact. energy: -0.238 local terms energy: -190.296491 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -595.744688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744688 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -175.603 Base-Backbone interact. energy: -1.167 local terms energy: -167.516365 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -24.418 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: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -568.019015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019015 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.305 local terms energy: -178.908151 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -554.909316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909316 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.251 local terms energy: -177.705397 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -444.301603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.301603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.301603 (E_RNA) where: Base-Base interactions energy: -302.102 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.581 local terms energy: -141.619087 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -31.183 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: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -295.644748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.644748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.644748 (E_RNA) where: Base-Base interactions energy: -163.671 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.281 local terms energy: -131.693261 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -9.520 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -220.894469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.894469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.894469 (E_RNA) where: Base-Base interactions energy: -110.867 where: short stacking energy: -88.685 Base-Backbone interact. energy: -0.883 local terms energy: -109.145291 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -704.821176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.821176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.821176 (E_RNA) where: Base-Base interactions energy: -485.004 where: short stacking energy: -218.348 Base-Backbone interact. energy: -0.010 local terms energy: -219.807494 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -65.029 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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -669.498074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.498074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.498074 (E_RNA) where: Base-Base interactions energy: -473.008 where: short stacking energy: -202.804 Base-Backbone interact. energy: -1.078 local terms energy: -195.412138 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -57.394 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -664.747514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.747514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.747514 (E_RNA) where: Base-Base interactions energy: -485.628 where: short stacking energy: -202.508 Base-Backbone interact. energy: -1.544 local terms energy: -177.574847 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -646.914154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.914154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.914154 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -203.134 Base-Backbone interact. energy: -0.007 local terms energy: -202.684892 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -57.985 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -589.789925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789925 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.825 local terms energy: -177.865039 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -47.852 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -575.797945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797945 (E_RNA) where: Base-Base interactions energy: -391.583 where: short stacking energy: -182.573 Base-Backbone interact. energy: 0.240 local terms energy: -184.455581 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -529.001444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.001444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.001444 (E_RNA) where: Base-Base interactions energy: -355.107 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.129 local terms energy: -173.764991 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -468.710150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.710150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.710150 (E_RNA) where: Base-Base interactions energy: -335.996 where: short stacking energy: -146.620 Base-Backbone interact. energy: 0.060 local terms energy: -132.774258 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -24.779 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -332.237728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.237728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237728 (E_RNA) where: Base-Base interactions energy: -206.160 where: short stacking energy: -106.111 Base-Backbone interact. energy: -0.469 local terms energy: -125.608888 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -5.712 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -248.692442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.692442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.692442 (E_RNA) where: Base-Base interactions energy: -138.298 where: short stacking energy: -79.832 Base-Backbone interact. energy: -0.667 local terms energy: -109.727373 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -8.468 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -718.073010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.073010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.073010 (E_RNA) where: Base-Base interactions energy: -490.497 where: short stacking energy: -218.780 Base-Backbone interact. energy: -1.511 local terms energy: -226.065076 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -675.410495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.410495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.410495 (E_RNA) where: Base-Base interactions energy: -468.477 where: short stacking energy: -213.796 Base-Backbone interact. energy: -0.026 local terms energy: -206.907821 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -57.746 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -655.949404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.949404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.949404 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -208.522 Base-Backbone interact. energy: -0.206 local terms energy: -197.607738 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -653.368893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.368893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.368893 (E_RNA) where: Base-Base interactions energy: -466.124 where: short stacking energy: -188.155 Base-Backbone interact. energy: -0.660 local terms energy: -186.584682 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -583.736875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736875 (E_RNA) where: Base-Base interactions energy: -399.709 where: short stacking energy: -161.452 Base-Backbone interact. energy: -2.182 local terms energy: -181.846229 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -43.620 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -559.337570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337570 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -177.028 Base-Backbone interact. energy: -2.033 local terms energy: -175.103686 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -44.875 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -533.025353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.025353 (E_RNA) where: Base-Base interactions energy: -364.580 where: short stacking energy: -177.836 Base-Backbone interact. energy: -0.390 local terms energy: -168.054719 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -477.092711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.092711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.092711 (E_RNA) where: Base-Base interactions energy: -326.465 where: short stacking energy: -139.917 Base-Backbone interact. energy: 1.085 local terms energy: -151.712786 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -371.549468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.549468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.549468 (E_RNA) where: Base-Base interactions energy: -241.663 where: short stacking energy: -111.908 Base-Backbone interact. energy: -1.666 local terms energy: -128.220976 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -261.426468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.426468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.426468 (E_RNA) where: Base-Base interactions energy: -159.352 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.422 local terms energy: -101.652354 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -703.769333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.769333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.769333 (E_RNA) where: Base-Base interactions energy: -487.972 where: short stacking energy: -213.962 Base-Backbone interact. energy: -0.178 local terms energy: -215.619239 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -63.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -660.890769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.890769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.890769 (E_RNA) where: Base-Base interactions energy: -463.366 where: short stacking energy: -210.173 Base-Backbone interact. energy: -0.513 local terms energy: -197.011550 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -658.379741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.379741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.379741 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -193.040 Base-Backbone interact. energy: -0.952 local terms energy: -209.822406 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -57.581 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -642.732890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.732890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.732890 (E_RNA) where: Base-Base interactions energy: -456.902 where: short stacking energy: -193.353 Base-Backbone interact. energy: -1.223 local terms energy: -184.606956 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -568.294673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.294673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.294673 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -182.226 Base-Backbone interact. energy: -1.303 local terms energy: -169.480446 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -52.502 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -568.139885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139885 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -181.174 Base-Backbone interact. energy: 1.446 local terms energy: -174.915443 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -571.833001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833001 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -170.190 Base-Backbone interact. energy: -1.598 local terms energy: -176.932483 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -456.499607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.499607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499607 (E_RNA) where: Base-Base interactions energy: -299.427 where: short stacking energy: -142.497 Base-Backbone interact. energy: -2.168 local terms energy: -154.905003 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -348.258691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.258691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.258691 (E_RNA) where: Base-Base interactions energy: -212.726 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.930 local terms energy: -134.603475 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -18.744 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: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -251.508768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.508768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.508768 (E_RNA) where: Base-Base interactions energy: -124.100 where: short stacking energy: -97.656 Base-Backbone interact. energy: 0.248 local terms energy: -127.657330 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -11.782 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -702.897447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.897447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.897447 (E_RNA) where: Base-Base interactions energy: -496.637 where: short stacking energy: -222.998 Base-Backbone interact. energy: -0.040 local terms energy: -206.220659 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -656.912486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.912486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.912486 (E_RNA) where: Base-Base interactions energy: -461.509 where: short stacking energy: -204.759 Base-Backbone interact. energy: 0.201 local terms energy: -195.603978 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -666.568414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.568414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.568414 (E_RNA) where: Base-Base interactions energy: -475.233 where: short stacking energy: -190.125 Base-Backbone interact. energy: -0.854 local terms energy: -190.481560 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.312 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -650.050384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.050384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.050384 (E_RNA) where: Base-Base interactions energy: -466.407 where: short stacking energy: -201.034 Base-Backbone interact. energy: -0.111 local terms energy: -183.532369 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -55.360 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -577.065966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065966 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -179.889 Base-Backbone interact. energy: 0.441 local terms energy: -183.593970 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -594.153768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.153768 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -194.880 Base-Backbone interact. energy: -2.470 local terms energy: -181.228415 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -544.781042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.781042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781042 (E_RNA) where: Base-Base interactions energy: -364.333 where: short stacking energy: -160.377 Base-Backbone interact. energy: -1.199 local terms energy: -179.249278 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -453.878183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.878183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.878183 (E_RNA) where: Base-Base interactions energy: -292.185 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.359 local terms energy: -161.334606 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -383.173246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.173246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.173246 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.570 local terms energy: -131.459877 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -212.291293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291293 (E_RNA) where: Base-Base interactions energy: -104.981 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.383 local terms energy: -106.927095 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -1.304 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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -703.564059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.564059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.564059 (E_RNA) where: Base-Base interactions energy: -492.718 where: short stacking energy: -222.434 Base-Backbone interact. energy: -0.720 local terms energy: -210.126603 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -63.390 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -677.663304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.663304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.663304 (E_RNA) where: Base-Base interactions energy: -483.043 where: short stacking energy: -206.630 Base-Backbone interact. energy: -1.979 local terms energy: -192.640488 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -54.577 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -639.402109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.402109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.402109 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -195.569 Base-Backbone interact. energy: -0.330 local terms energy: -195.755037 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -56.156 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -624.804340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.804340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.804340 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -183.051 Base-Backbone interact. energy: -1.005 local terms energy: -196.746360 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -584.524325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524325 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -183.192 Base-Backbone interact. energy: -0.845 local terms energy: -186.626933 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.859 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -586.020914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020914 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.173 local terms energy: -175.809436 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -556.177686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.177686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.177686 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -183.231 Base-Backbone interact. energy: -0.270 local terms energy: -188.045026 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -50.678 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: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -481.996894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.996894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996894 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -150.762 Base-Backbone interact. energy: -1.448 local terms energy: -152.208559 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -392.453135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.453135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.453135 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -133.975 Base-Backbone interact. energy: -0.121 local terms energy: -137.721301 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -200.249695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.249695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.249695 (E_RNA) where: Base-Base interactions energy: -97.330 where: short stacking energy: -69.184 Base-Backbone interact. energy: 1.194 local terms energy: -104.113619 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -709.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.061590 (E_RNA) where: Base-Base interactions energy: -496.100 where: short stacking energy: -219.748 Base-Backbone interact. energy: -0.208 local terms energy: -212.753659 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -678.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.999254 (E_RNA) where: Base-Base interactions energy: -483.283 where: short stacking energy: -203.827 Base-Backbone interact. energy: -0.451 local terms energy: -195.265400 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -53.009 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -639.247275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.247275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.247275 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -199.090 Base-Backbone interact. energy: -0.247 local terms energy: -200.373282 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -631.849596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.849596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.849596 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -203.313 Base-Backbone interact. energy: -0.777 local terms energy: -192.190246 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -592.367040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367040 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.088 local terms energy: -182.659185 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -594.876581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.876581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.876581 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -191.187 Base-Backbone interact. energy: -1.308 local terms energy: -191.541732 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -524.071873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.071873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.071873 (E_RNA) where: Base-Base interactions energy: -348.360 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.372 local terms energy: -175.340643 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -44.979 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: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -452.619046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.619046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.619046 (E_RNA) where: Base-Base interactions energy: -305.412 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.919 local terms energy: -146.287804 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -423.900614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.900614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.900614 (E_RNA) where: Base-Base interactions energy: -280.515 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.591 local terms energy: -142.795152 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -210.887834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.887834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.887834 (E_RNA) where: Base-Base interactions energy: -95.961 where: short stacking energy: -66.190 Base-Backbone interact. energy: -0.228 local terms energy: -114.698887 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -715.511643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.511643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.511643 (E_RNA) where: Base-Base interactions energy: -497.152 where: short stacking energy: -221.608 Base-Backbone interact. energy: 0.720 local terms energy: -219.079315 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -67.038 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: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -656.148708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.148708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.148708 (E_RNA) where: Base-Base interactions energy: -452.389 where: short stacking energy: -189.148 Base-Backbone interact. energy: -0.055 local terms energy: -203.704084 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -659.961153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.961153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.961153 (E_RNA) where: Base-Base interactions energy: -471.513 where: short stacking energy: -198.515 Base-Backbone interact. energy: -1.230 local terms energy: -187.218042 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -52.787 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: 209 Temperature: 1.050000 Total energy: -623.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.028488 (E_RNA) where: Base-Base interactions energy: -449.322 where: short stacking energy: -198.548 Base-Backbone interact. energy: -0.773 local terms energy: -172.933327 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -534.456588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456588 (E_RNA) where: Base-Base interactions energy: -358.925 where: short stacking energy: -174.112 Base-Backbone interact. energy: -1.079 local terms energy: -174.453015 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -585.534676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534676 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -186.416 Base-Backbone interact. energy: -0.619 local terms energy: -185.597482 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -521.804215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.804215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.804215 (E_RNA) where: Base-Base interactions energy: -349.849 where: short stacking energy: -153.397 Base-Backbone interact. energy: 0.098 local terms energy: -172.053472 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -501.499017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.499017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.499017 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -158.077 Base-Backbone interact. energy: -2.234 local terms energy: -151.446554 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -39.469 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -392.106483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.106483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.106483 (E_RNA) where: Base-Base interactions energy: -248.797 where: short stacking energy: -131.237 Base-Backbone interact. energy: -1.248 local terms energy: -142.061840 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -169.248467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.248467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.248467 (E_RNA) where: Base-Base interactions energy: -72.009 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.153 local terms energy: -97.086396 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -707.345628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.345628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.345628 (E_RNA) where: Base-Base interactions energy: -493.673 where: short stacking energy: -217.932 Base-Backbone interact. energy: 0.138 local terms energy: -213.810493 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -65.548 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -657.755574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.755574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.755574 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -199.679 Base-Backbone interact. energy: -0.008 local terms energy: -208.759549 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -650.570218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.570218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.570218 (E_RNA) where: Base-Base interactions energy: -468.329 where: short stacking energy: -193.895 Base-Backbone interact. energy: 0.331 local terms energy: -182.572274 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -627.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.398041 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -192.408 Base-Backbone interact. energy: 1.779 local terms energy: -184.012165 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -55.044 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -613.420437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.420437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420437 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -193.741 Base-Backbone interact. energy: -0.005 local terms energy: -184.542902 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -536.476193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.476193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476193 (E_RNA) where: Base-Base interactions energy: -349.726 where: short stacking energy: -164.542 Base-Backbone interact. energy: -1.249 local terms energy: -185.500959 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -537.882787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.882787 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -172.014 Base-Backbone interact. energy: -1.781 local terms energy: -171.695573 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -474.761746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.761746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.761746 (E_RNA) where: Base-Base interactions energy: -312.982 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.227 local terms energy: -161.552968 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -364.605139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.605139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.605139 (E_RNA) where: Base-Base interactions energy: -232.412 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.430 local terms energy: -131.763308 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -19.640 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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -182.160653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.160653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.160653 (E_RNA) where: Base-Base interactions energy: -69.080 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.594 local terms energy: -112.487152 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -3.068 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -703.190998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.190998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.190998 (E_RNA) where: Base-Base interactions energy: -488.053 where: short stacking energy: -220.395 Base-Backbone interact. energy: -1.793 local terms energy: -213.344795 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -668.703280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.703280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.703280 (E_RNA) where: Base-Base interactions energy: -464.739 where: short stacking energy: -193.484 Base-Backbone interact. energy: -0.485 local terms energy: -203.479026 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -657.192912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.192912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.192912 (E_RNA) where: Base-Base interactions energy: -470.818 where: short stacking energy: -197.077 Base-Backbone interact. energy: -0.837 local terms energy: -185.538027 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -635.487441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.487441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.487441 (E_RNA) where: Base-Base interactions energy: -444.732 where: short stacking energy: -193.549 Base-Backbone interact. energy: -0.369 local terms energy: -190.387275 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -54.703 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: 211 Temperature: 1.100000 Total energy: -606.228507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228507 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -189.206 Base-Backbone interact. energy: -0.659 local terms energy: -191.994247 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -562.627197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627197 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -179.359 Base-Backbone interact. energy: 0.474 local terms energy: -177.341134 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -529.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.788524 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.680 local terms energy: -153.508306 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -42.288 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -445.467386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.467386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.467386 (E_RNA) where: Base-Base interactions energy: -309.862 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.663 local terms energy: -134.942779 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -16.822 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -371.792109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.792109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.792109 (E_RNA) where: Base-Base interactions energy: -249.207 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.689 local terms energy: -121.895914 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -20.382 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: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -204.653600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.653600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.653600 (E_RNA) where: Base-Base interactions energy: -87.819 where: short stacking energy: -72.300 Base-Backbone interact. energy: 0.499 local terms energy: -117.333518 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: 2.976 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: 212 Temperature: 0.900000 Total energy: -710.286117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.286117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.286117 (E_RNA) where: Base-Base interactions energy: -493.779 where: short stacking energy: -216.558 Base-Backbone interact. energy: -1.211 local terms energy: -215.295847 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -676.224200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.224200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.224200 (E_RNA) where: Base-Base interactions energy: -465.520 where: short stacking energy: -210.143 Base-Backbone interact. energy: 0.436 local terms energy: -211.140757 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -62.007 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -654.217363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.217363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.217363 (E_RNA) where: Base-Base interactions energy: -464.663 where: short stacking energy: -191.724 Base-Backbone interact. energy: 1.592 local terms energy: -191.145555 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -48.787 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: 212 Temperature: 1.050000 Total energy: -639.424374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.424374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.424374 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -188.534 Base-Backbone interact. energy: 0.732 local terms energy: -194.663732 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -609.315644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.315644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315644 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -193.170 Base-Backbone interact. energy: -1.355 local terms energy: -180.949190 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -555.405100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.405100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405100 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.943 local terms energy: -175.475511 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.401 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -487.085497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.085497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.085497 (E_RNA) where: Base-Base interactions energy: -312.791 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.905 local terms energy: -173.388922 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -469.576550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.576550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.576550 (E_RNA) where: Base-Base interactions energy: -314.326 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.766 local terms energy: -154.483802 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -213.849273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.849273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.849273 (E_RNA) where: Base-Base interactions energy: -106.078 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.810 local terms energy: -106.961204 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 1.913 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -385.224022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.224022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.224022 (E_RNA) where: Base-Base interactions energy: -256.677 where: short stacking energy: -111.713 Base-Backbone interact. energy: -0.474 local terms energy: -128.072417 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -707.084479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.084479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.084479 (E_RNA) where: Base-Base interactions energy: -491.725 where: short stacking energy: -220.352 Base-Backbone interact. energy: -0.004 local terms energy: -215.355838 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -65.238 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -673.449095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.449095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.449095 (E_RNA) where: Base-Base interactions energy: -483.541 where: short stacking energy: -191.507 Base-Backbone interact. energy: -3.088 local terms energy: -186.819875 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -650.921322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.921322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.921322 (E_RNA) where: Base-Base interactions energy: -457.166 where: short stacking energy: -205.856 Base-Backbone interact. energy: -1.248 local terms energy: -192.507331 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -643.515776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.515776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.515776 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -208.830 Base-Backbone interact. energy: -0.341 local terms energy: -195.996132 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -60.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -616.285352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.285352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.285352 (E_RNA) where: Base-Base interactions energy: -440.816 where: short stacking energy: -190.287 Base-Backbone interact. energy: -1.077 local terms energy: -174.393113 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -564.346715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346715 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -183.419 Base-Backbone interact. energy: -0.195 local terms energy: -180.279951 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -50.740 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -507.346418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.346418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.346418 (E_RNA) where: Base-Base interactions energy: -342.524 where: short stacking energy: -173.390 Base-Backbone interact. energy: -1.276 local terms energy: -163.546514 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -45.098 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -497.085350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.085350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.085350 (E_RNA) where: Base-Base interactions energy: -354.959 where: short stacking energy: -169.728 Base-Backbone interact. energy: -1.461 local terms energy: -140.664543 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -259.557988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.557988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.557988 (E_RNA) where: Base-Base interactions energy: -145.115 where: short stacking energy: -66.327 Base-Backbone interact. energy: 5.437 local terms energy: -119.879842 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -356.216955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.216955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.216955 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -112.415 Base-Backbone interact. energy: 0.619 local terms energy: -132.029045 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.815 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -715.982623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.982623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.982623 (E_RNA) where: Base-Base interactions energy: -491.864 where: short stacking energy: -221.063 Base-Backbone interact. energy: -1.725 local terms energy: -222.393107 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -679.425794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.425794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.425794 (E_RNA) where: Base-Base interactions energy: -484.224 where: short stacking energy: -202.043 Base-Backbone interact. energy: -1.985 local terms energy: -193.216296 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -655.347840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.347840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.347840 (E_RNA) where: Base-Base interactions energy: -461.351 where: short stacking energy: -203.445 Base-Backbone interact. energy: -0.782 local terms energy: -193.214905 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -57.378 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -646.840474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.840474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.840474 (E_RNA) where: Base-Base interactions energy: -454.695 where: short stacking energy: -204.909 Base-Backbone interact. energy: -0.709 local terms energy: -191.436767 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -58.382 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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -622.256416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.256416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.256416 (E_RNA) where: Base-Base interactions energy: -450.231 where: short stacking energy: -189.063 Base-Backbone interact. energy: -1.879 local terms energy: -170.146319 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -45.064 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -560.798417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.798417 (E_RNA) where: Base-Base interactions energy: -386.702 where: short stacking energy: -173.034 Base-Backbone interact. energy: 3.448 local terms energy: -177.544287 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -536.830121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.830121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830121 (E_RNA) where: Base-Base interactions energy: -360.915 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.420 local terms energy: -175.494957 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.480 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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -448.291521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.291521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.291521 (E_RNA) where: Base-Base interactions energy: -316.584 where: short stacking energy: -138.885 Base-Backbone interact. energy: 1.202 local terms energy: -132.909873 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.752 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -347.011691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011691 (E_RNA) where: Base-Base interactions energy: -216.362 where: short stacking energy: -123.948 Base-Backbone interact. energy: -0.634 local terms energy: -130.015022 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -285.807744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.807744 (E_RNA) where: Base-Base interactions energy: -170.051 where: short stacking energy: -83.015 Base-Backbone interact. energy: -1.014 local terms energy: -114.742501 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -701.583786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.583786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.583786 (E_RNA) where: Base-Base interactions energy: -495.671 where: short stacking energy: -218.102 Base-Backbone interact. energy: -1.240 local terms energy: -204.672757 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -678.518419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.518419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.518419 (E_RNA) where: Base-Base interactions energy: -474.331 where: short stacking energy: -188.892 Base-Backbone interact. energy: -2.513 local terms energy: -201.674823 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -654.560126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.560126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.560126 (E_RNA) where: Base-Base interactions energy: -449.430 where: short stacking energy: -190.876 Base-Backbone interact. energy: -0.837 local terms energy: -204.292771 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -639.876784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.876784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.876784 (E_RNA) where: Base-Base interactions energy: -463.656 where: short stacking energy: -212.717 Base-Backbone interact. energy: -0.138 local terms energy: -176.082278 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -60.925 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: 215 Temperature: 1.100000 Total energy: -613.175377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.175377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175377 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -184.707 Base-Backbone interact. energy: -0.855 local terms energy: -197.435761 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -554.471597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.471597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471597 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -186.412 Base-Backbone interact. energy: 4.987 local terms energy: -182.658991 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -532.474408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474408 (E_RNA) where: Base-Base interactions energy: -357.151 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.624 local terms energy: -174.698868 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -22.996 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: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -458.578196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.578196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.578196 (E_RNA) where: Base-Base interactions energy: -305.785 where: short stacking energy: -144.635 Base-Backbone interact. energy: -0.173 local terms energy: -152.619289 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -32.471 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -361.977689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.977689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.977689 (E_RNA) where: Base-Base interactions energy: -228.077 where: short stacking energy: -114.575 Base-Backbone interact. energy: 1.921 local terms energy: -135.822118 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -24.205 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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -279.282324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.282324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.282324 (E_RNA) where: Base-Base interactions energy: -161.857 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.738 local terms energy: -116.687292 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -705.158212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.158212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.158212 (E_RNA) where: Base-Base interactions energy: -494.068 where: short stacking energy: -218.224 Base-Backbone interact. energy: -0.186 local terms energy: -210.903402 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -60.627 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -676.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.903855 (E_RNA) where: Base-Base interactions energy: -480.374 where: short stacking energy: -195.338 Base-Backbone interact. energy: -1.337 local terms energy: -195.191994 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -647.271307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.271307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.271307 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -213.418 Base-Backbone interact. energy: -0.378 local terms energy: -201.066449 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -639.365274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.365274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.365274 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -201.759 Base-Backbone interact. energy: -0.676 local terms energy: -189.313691 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -56.479 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -599.434461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434461 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.733 local terms energy: -170.086603 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -52.670 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -542.160445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.160445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160445 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.170 local terms energy: -147.630278 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -444.906603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.906603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.906603 (E_RNA) where: Base-Base interactions energy: -296.174 where: short stacking energy: -139.510 Base-Backbone interact. energy: 0.287 local terms energy: -149.019493 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -30.980 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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -498.322986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.322986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.322986 (E_RNA) where: Base-Base interactions energy: -338.911 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.572 local terms energy: -158.839556 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.923 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -278.235561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.235561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.235561 (E_RNA) where: Base-Base interactions energy: -150.592 where: short stacking energy: -69.728 Base-Backbone interact. energy: -0.303 local terms energy: -127.340634 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -337.385232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.385232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.385232 (E_RNA) where: Base-Base interactions energy: -220.685 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.043 local terms energy: -116.656702 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -711.221557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.221557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.221557 (E_RNA) where: Base-Base interactions energy: -488.143 where: short stacking energy: -211.741 Base-Backbone interact. energy: -1.317 local terms energy: -221.761540 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -689.175245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.175245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.175245 (E_RNA) where: Base-Base interactions energy: -493.659 where: short stacking energy: -208.860 Base-Backbone interact. energy: -1.098 local terms energy: -194.418232 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -53.392 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -639.882862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.882862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.882862 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.627 local terms energy: -204.302050 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -629.395582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.395582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.395582 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -198.460 Base-Backbone interact. energy: -0.025 local terms energy: -208.542644 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -630.350067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.350067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.350067 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -197.276 Base-Backbone interact. energy: -2.097 local terms energy: -185.654777 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -558.056041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.056041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056041 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -178.789 Base-Backbone interact. energy: -1.479 local terms energy: -180.360270 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -441.293620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.293620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.293620 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -125.055 Base-Backbone interact. energy: -0.837 local terms energy: -150.080405 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -529.971267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.971267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971267 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -178.403 Base-Backbone interact. energy: -0.218 local terms energy: -166.920903 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -276.198965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.198965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.198965 (E_RNA) where: Base-Base interactions energy: -150.004 where: short stacking energy: -76.566 Base-Backbone interact. energy: -0.983 local terms energy: -125.212535 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -10.466 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -317.548412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.548412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.548412 (E_RNA) where: Base-Base interactions energy: -195.059 where: short stacking energy: -106.595 Base-Backbone interact. energy: -0.850 local terms energy: -121.639449 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -11.091 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: 218 Temperature: 0.900000 Total energy: -681.045079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.045079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.045079 (E_RNA) where: Base-Base interactions energy: -473.898 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.890 local terms energy: -206.257823 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -53.181 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -692.371847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.371847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.371847 (E_RNA) where: Base-Base interactions energy: -498.837 where: short stacking energy: -217.547 Base-Backbone interact. energy: -0.421 local terms energy: -193.114312 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -645.418156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.418156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.418156 (E_RNA) where: Base-Base interactions energy: -454.596 where: short stacking energy: -201.722 Base-Backbone interact. energy: -0.770 local terms energy: -190.052477 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -630.232856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.232856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.232856 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -197.450 Base-Backbone interact. energy: -0.413 local terms energy: -188.652005 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -641.575808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.575808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.575808 (E_RNA) where: Base-Base interactions energy: -458.446 where: short stacking energy: -203.513 Base-Backbone interact. energy: -0.891 local terms energy: -182.238013 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -57.368 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: 218 Temperature: 1.150000 Total energy: -549.811466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811466 (E_RNA) where: Base-Base interactions energy: -370.793 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.793 local terms energy: -178.225688 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -512.336206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.336206 (E_RNA) where: Base-Base interactions energy: -356.369 where: short stacking energy: -152.023 Base-Backbone interact. energy: 1.299 local terms energy: -157.266863 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -397.535494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.535494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.535494 (E_RNA) where: Base-Base interactions energy: -254.473 where: short stacking energy: -137.545 Base-Backbone interact. energy: 0.496 local terms energy: -143.558930 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -348.807367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.807367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.807367 (E_RNA) where: Base-Base interactions energy: -208.680 where: short stacking energy: -119.929 Base-Backbone interact. energy: 3.117 local terms energy: -143.244551 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -264.360924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.360924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.360924 (E_RNA) where: Base-Base interactions energy: -155.261 where: short stacking energy: -81.123 Base-Backbone interact. energy: -0.503 local terms energy: -108.597413 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -695.033330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.033330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.033330 (E_RNA) where: Base-Base interactions energy: -490.415 where: short stacking energy: -194.504 Base-Backbone interact. energy: -1.026 local terms energy: -203.592623 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -54.706 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -689.736424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.736424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.736424 (E_RNA) where: Base-Base interactions energy: -486.793 where: short stacking energy: -218.069 Base-Backbone interact. energy: -0.337 local terms energy: -202.606746 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -60.719 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -649.777796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.777796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.777796 (E_RNA) where: Base-Base interactions energy: -459.058 where: short stacking energy: -203.809 Base-Backbone interact. energy: -0.681 local terms energy: -190.038762 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -649.665650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.665650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.665650 (E_RNA) where: Base-Base interactions energy: -453.695 where: short stacking energy: -205.992 Base-Backbone interact. energy: 0.454 local terms energy: -196.424397 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -58.929 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -619.338387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.338387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.338387 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -194.720 Base-Backbone interact. energy: 0.662 local terms energy: -194.517127 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -56.852 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -578.621837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.621837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621837 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -175.205 Base-Backbone interact. energy: -0.309 local terms energy: -193.473054 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -59.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -512.758345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.758345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.758345 (E_RNA) where: Base-Base interactions energy: -348.906 where: short stacking energy: -159.299 Base-Backbone interact. energy: 0.314 local terms energy: -164.166692 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -450.404165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.404165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.404165 (E_RNA) where: Base-Base interactions energy: -290.163 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.415 local terms energy: -159.826337 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.885 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -327.031328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.031328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.031328 (E_RNA) where: Base-Base interactions energy: -208.893 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.653 local terms energy: -117.486147 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -21.617 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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -251.398714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.398714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.398714 (E_RNA) where: Base-Base interactions energy: -137.786 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.465 local terms energy: -113.147611 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -4.849 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -691.952185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.952185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.952185 (E_RNA) where: Base-Base interactions energy: -484.336 where: short stacking energy: -220.408 Base-Backbone interact. energy: -0.194 local terms energy: -207.422344 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -676.612664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.612664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.612664 (E_RNA) where: Base-Base interactions energy: -494.955 where: short stacking energy: -202.506 Base-Backbone interact. energy: -1.656 local terms energy: -180.001312 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -51.273 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -655.134475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.134475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.134475 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -197.324 Base-Backbone interact. energy: -1.732 local terms energy: -208.260971 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -61.637 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -640.376561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.376561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.376561 (E_RNA) where: Base-Base interactions energy: -450.417 where: short stacking energy: -197.125 Base-Backbone interact. energy: -0.386 local terms energy: -189.573080 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -616.667407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.667407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.667407 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -185.327 Base-Backbone interact. energy: -0.700 local terms energy: -189.073641 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.537741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537741 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -182.463 Base-Backbone interact. energy: 1.840 local terms energy: -181.300544 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -549.865347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.865347 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -190.754 Base-Backbone interact. energy: -0.027 local terms energy: -190.486955 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -444.304156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.304156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.304156 (E_RNA) where: Base-Base interactions energy: -292.198 where: short stacking energy: -131.397 Base-Backbone interact. energy: 0.184 local terms energy: -152.290613 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -272.044052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.044052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.044052 (E_RNA) where: Base-Base interactions energy: -168.807 where: short stacking energy: -80.752 Base-Backbone interact. energy: 4.739 local terms energy: -107.975615 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -3.996 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -281.267989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.267989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.267989 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -83.585 Base-Backbone interact. energy: 0.166 local terms energy: -132.446402 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -14.228 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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -688.801513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.801513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.801513 (E_RNA) where: Base-Base interactions energy: -470.349 where: short stacking energy: -203.428 Base-Backbone interact. energy: -0.538 local terms energy: -217.914245 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -678.060682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.060682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.060682 (E_RNA) where: Base-Base interactions energy: -477.460 where: short stacking energy: -214.745 Base-Backbone interact. energy: -1.338 local terms energy: -199.262379 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -661.514591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.514591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.514591 (E_RNA) where: Base-Base interactions energy: -465.090 where: short stacking energy: -188.832 Base-Backbone interact. energy: -1.093 local terms energy: -195.330791 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -49.438 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -621.964128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.964128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.964128 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -199.534 Base-Backbone interact. energy: 1.514 local terms energy: -184.346938 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -636.850377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.850377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.850377 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -207.151 Base-Backbone interact. energy: -0.366 local terms energy: -191.004627 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -561.076459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.076459 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -180.981 Base-Backbone interact. energy: -0.212 local terms energy: -180.894596 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -575.570139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570139 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.230 local terms energy: -187.325142 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -418.148998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.148998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.148998 (E_RNA) where: Base-Base interactions energy: -251.802 where: short stacking energy: -131.109 Base-Backbone interact. energy: 0.353 local terms energy: -166.700057 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -258.659323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.659323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.659323 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -94.204 Base-Backbone interact. energy: -1.263 local terms energy: -102.276141 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.675 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -248.730577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.730577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.730577 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -69.953 Base-Backbone interact. energy: 2.556 local terms energy: -109.855413 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -680.128657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.128657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.128657 (E_RNA) where: Base-Base interactions energy: -471.160 where: short stacking energy: -204.896 Base-Backbone interact. energy: -1.515 local terms energy: -207.453542 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -686.560637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.560637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.560637 (E_RNA) where: Base-Base interactions energy: -486.665 where: short stacking energy: -194.225 Base-Backbone interact. energy: -0.876 local terms energy: -199.019645 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -670.482133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.482133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.482133 (E_RNA) where: Base-Base interactions energy: -479.496 where: short stacking energy: -193.579 Base-Backbone interact. energy: 0.091 local terms energy: -191.076983 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -603.262025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262025 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -202.164 Base-Backbone interact. energy: -1.430 local terms energy: -169.482943 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -631.795204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.795204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.795204 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -208.426 Base-Backbone interact. energy: -0.266 local terms energy: -185.813711 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -61.383 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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -526.801573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.801573 (E_RNA) where: Base-Base interactions energy: -364.065 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.107 local terms energy: -162.629471 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -51.050 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -550.201168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.201168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201168 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -176.762 Base-Backbone interact. energy: -0.269 local terms energy: -165.757722 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -49.644 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -422.603278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.603278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.603278 (E_RNA) where: Base-Base interactions energy: -269.038 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.397 local terms energy: -153.168290 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -263.812330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.812330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.812330 (E_RNA) where: Base-Base interactions energy: -159.622 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.451 local terms energy: -103.738648 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -222.280608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.280608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.280608 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.152 local terms energy: -114.454334 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -686.233366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.233366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.233366 (E_RNA) where: Base-Base interactions energy: -479.590 where: short stacking energy: -215.526 Base-Backbone interact. energy: -0.241 local terms energy: -206.402851 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -687.932559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.932559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.932559 (E_RNA) where: Base-Base interactions energy: -480.896 where: short stacking energy: -197.045 Base-Backbone interact. energy: -0.611 local terms energy: -206.426333 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -664.745972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.745972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.745972 (E_RNA) where: Base-Base interactions energy: -463.280 where: short stacking energy: -214.344 Base-Backbone interact. energy: 1.048 local terms energy: -202.514273 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -644.602770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.602770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.602770 (E_RNA) where: Base-Base interactions energy: -442.448 where: short stacking energy: -199.409 Base-Backbone interact. energy: -1.015 local terms energy: -201.139272 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -56.376 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: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -589.578032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578032 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -175.837 Base-Backbone interact. energy: 0.424 local terms energy: -191.184027 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -565.791837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791837 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -181.258 Base-Backbone interact. energy: -0.887 local terms energy: -184.730315 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -533.329822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329822 (E_RNA) where: Base-Base interactions energy: -356.377 where: short stacking energy: -168.676 Base-Backbone interact. energy: 0.181 local terms energy: -177.133820 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -451.167000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.167000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.167000 (E_RNA) where: Base-Base interactions energy: -314.777 where: short stacking energy: -140.938 Base-Backbone interact. energy: 2.789 local terms energy: -139.179056 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -302.598518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.598518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.598518 (E_RNA) where: Base-Base interactions energy: -176.165 where: short stacking energy: -107.678 Base-Backbone interact. energy: -0.823 local terms energy: -125.610223 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -18.414 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -222.677989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.677989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.677989 (E_RNA) where: Base-Base interactions energy: -114.800 where: short stacking energy: -65.392 Base-Backbone interact. energy: -0.325 local terms energy: -107.552541 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -681.100008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.100008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.100008 (E_RNA) where: Base-Base interactions energy: -467.845 where: short stacking energy: -211.917 Base-Backbone interact. energy: -0.952 local terms energy: -212.303359 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -59.441 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -661.441966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.441966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.441966 (E_RNA) where: Base-Base interactions energy: -475.608 where: short stacking energy: -193.400 Base-Backbone interact. energy: -0.855 local terms energy: -184.979307 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -673.594942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.594942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.594942 (E_RNA) where: Base-Base interactions energy: -471.011 where: short stacking energy: -212.368 Base-Backbone interact. energy: -1.055 local terms energy: -201.528703 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -644.582799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.582799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.582799 (E_RNA) where: Base-Base interactions energy: -452.576 where: short stacking energy: -208.308 Base-Backbone interact. energy: -0.487 local terms energy: -191.519980 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -580.927534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927534 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.321 local terms energy: -181.981793 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -52.944 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: 224 Temperature: 1.150000 Total energy: -582.897354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897354 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -184.640 Base-Backbone interact. energy: 1.310 local terms energy: -177.913086 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -53.781 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -468.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.716099 (E_RNA) where: Base-Base interactions energy: -315.486 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.490 local terms energy: -152.740542 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -32.832 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: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -509.987830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.987830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.987830 (E_RNA) where: Base-Base interactions energy: -342.961 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.565 local terms energy: -166.461136 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -290.214766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.214766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.214766 (E_RNA) where: Base-Base interactions energy: -172.389 where: short stacking energy: -88.273 Base-Backbone interact. energy: -0.849 local terms energy: -116.976242 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.961 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -220.386407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.386407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.386407 (E_RNA) where: Base-Base interactions energy: -106.451 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.227 local terms energy: -113.708116 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -671.305113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.305113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.305113 (E_RNA) where: Base-Base interactions energy: -470.757 where: short stacking energy: -202.845 Base-Backbone interact. energy: 0.034 local terms energy: -200.582469 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -54.173 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -691.362634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.362634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.362634 (E_RNA) where: Base-Base interactions energy: -484.357 where: short stacking energy: -212.356 Base-Backbone interact. energy: -0.748 local terms energy: -206.257705 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -62.378 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -659.073997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.073997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.073997 (E_RNA) where: Base-Base interactions energy: -462.527 where: short stacking energy: -180.878 Base-Backbone interact. energy: -1.042 local terms energy: -195.504766 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -577.547489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.547489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547489 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -182.266 Base-Backbone interact. energy: -0.205 local terms energy: -177.029750 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -49.251 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -623.297382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.297382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.297382 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -203.116 Base-Backbone interact. energy: -0.186 local terms energy: -184.895303 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -558.848847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.848847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848847 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -177.863 Base-Backbone interact. energy: -0.103 local terms energy: -179.405643 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -45.045 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -481.197461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.197461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.197461 (E_RNA) where: Base-Base interactions energy: -321.382 where: short stacking energy: -143.116 Base-Backbone interact. energy: -1.332 local terms energy: -158.483537 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -19.145 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -498.642131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.642131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.642131 (E_RNA) where: Base-Base interactions energy: -329.091 where: short stacking energy: -148.776 Base-Backbone interact. energy: -1.395 local terms energy: -168.155339 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -263.000218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.000218 (E_RNA) where: Base-Base interactions energy: -143.243 where: short stacking energy: -84.577 Base-Backbone interact. energy: 0.063 local terms energy: -119.819603 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -189.042945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042945 (E_RNA) where: Base-Base interactions energy: -64.009 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.455 local terms energy: -124.578563 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -705.449634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.449634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.449634 (E_RNA) where: Base-Base interactions energy: -480.534 where: short stacking energy: -217.979 Base-Backbone interact. energy: -0.750 local terms energy: -224.165582 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -67.375 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -661.844904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.844904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.844904 (E_RNA) where: Base-Base interactions energy: -464.749 where: short stacking energy: -205.709 Base-Backbone interact. energy: -0.703 local terms energy: -196.392864 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -648.513766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.513766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.513766 (E_RNA) where: Base-Base interactions energy: -476.267 where: short stacking energy: -188.533 Base-Backbone interact. energy: 0.198 local terms energy: -172.444422 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -45.465 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: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -587.630074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.630074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630074 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -193.245 Base-Backbone interact. energy: -0.430 local terms energy: -187.807968 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -589.048788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048788 (E_RNA) where: Base-Base interactions energy: -395.229 where: short stacking energy: -186.409 Base-Backbone interact. energy: -0.417 local terms energy: -193.402392 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -611.274378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.274378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274378 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -172.507 Base-Backbone interact. energy: -1.939 local terms energy: -192.748458 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -512.131793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.131793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.131793 (E_RNA) where: Base-Base interactions energy: -340.356 where: short stacking energy: -153.368 Base-Backbone interact. energy: -1.176 local terms energy: -170.599005 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -450.971150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.971150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.971150 (E_RNA) where: Base-Base interactions energy: -287.417 where: short stacking energy: -128.165 Base-Backbone interact. energy: -1.646 local terms energy: -161.907302 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -21.066 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -274.465470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.465470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.465470 (E_RNA) where: Base-Base interactions energy: -144.370 where: short stacking energy: -93.658 Base-Backbone interact. energy: -0.565 local terms energy: -129.531071 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -216.134112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.134112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.134112 (E_RNA) where: Base-Base interactions energy: -109.831 where: short stacking energy: -58.305 Base-Backbone interact. energy: -1.618 local terms energy: -104.684708 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -2.055 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -706.408471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.408471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.408471 (E_RNA) where: Base-Base interactions energy: -491.138 where: short stacking energy: -223.391 Base-Backbone interact. energy: -0.119 local terms energy: -215.151323 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -673.535965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.535965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.535965 (E_RNA) where: Base-Base interactions energy: -475.560 where: short stacking energy: -198.336 Base-Backbone interact. energy: -0.691 local terms energy: -197.284427 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -48.212 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: 227 Temperature: 1.000000 Total energy: -643.639336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.639336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.639336 (E_RNA) where: Base-Base interactions energy: -449.655 where: short stacking energy: -204.663 Base-Backbone interact. energy: -1.104 local terms energy: -192.880440 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -584.046878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.046878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046878 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -180.524 Base-Backbone interact. energy: -0.182 local terms energy: -178.685433 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -46.647 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: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -570.514932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514932 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -184.311 Base-Backbone interact. energy: -0.524 local terms energy: -173.998766 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -600.821228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.821228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821228 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -197.492 Base-Backbone interact. energy: -0.117 local terms energy: -181.411875 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -501.799768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.799768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799768 (E_RNA) where: Base-Base interactions energy: -335.323 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.223 local terms energy: -166.253164 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -39.077 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -450.728629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.728629 (E_RNA) where: Base-Base interactions energy: -299.632 where: short stacking energy: -133.619 Base-Backbone interact. energy: -1.125 local terms energy: -149.971365 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -32.989 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -264.487889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.487889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.487889 (E_RNA) where: Base-Base interactions energy: -138.378 where: short stacking energy: -83.717 Base-Backbone interact. energy: -0.673 local terms energy: -125.436602 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -244.974736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.974736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.974736 (E_RNA) where: Base-Base interactions energy: -121.351 where: short stacking energy: -72.176 Base-Backbone interact. energy: -0.476 local terms energy: -123.147517 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -6.197 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -714.820570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.820570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.820570 (E_RNA) where: Base-Base interactions energy: -498.941 where: short stacking energy: -224.841 Base-Backbone interact. energy: -0.049 local terms energy: -215.831414 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -681.920592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.920592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.920592 (E_RNA) where: Base-Base interactions energy: -489.883 where: short stacking energy: -193.977 Base-Backbone interact. energy: -0.402 local terms energy: -191.635629 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -642.548496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.548496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.548496 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -197.499 Base-Backbone interact. energy: 0.651 local terms energy: -200.235602 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -59.724 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: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -617.539295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.539295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539295 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -176.435 Base-Backbone interact. energy: -1.368 local terms energy: -185.126390 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -608.006694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.006694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.006694 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -193.910 Base-Backbone interact. energy: 0.338 local terms energy: -174.656188 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -587.798149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.798149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.798149 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -190.834 Base-Backbone interact. energy: -1.013 local terms energy: -185.866924 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -498.550496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.550496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.550496 (E_RNA) where: Base-Base interactions energy: -327.135 where: short stacking energy: -147.379 Base-Backbone interact. energy: -1.298 local terms energy: -170.117335 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -417.108657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.108657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.108657 (E_RNA) where: Base-Base interactions energy: -262.755 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.176 local terms energy: -154.177804 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -277.871263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.871263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.871263 (E_RNA) where: Base-Base interactions energy: -151.621 where: short stacking energy: -90.508 Base-Backbone interact. energy: -1.122 local terms energy: -125.127397 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -13.485 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -214.301591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.301591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.301591 (E_RNA) where: Base-Base interactions energy: -91.795 where: short stacking energy: -43.980 Base-Backbone interact. energy: -1.536 local terms energy: -120.971133 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -11.419 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -701.764716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.764716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.764716 (E_RNA) where: Base-Base interactions energy: -488.118 where: short stacking energy: -224.168 Base-Backbone interact. energy: -0.869 local terms energy: -212.777722 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -677.482332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.482332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.482332 (E_RNA) where: Base-Base interactions energy: -473.872 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.394 local terms energy: -203.216126 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -53.529 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -655.102455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.102455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.102455 (E_RNA) where: Base-Base interactions energy: -453.911 where: short stacking energy: -195.793 Base-Backbone interact. energy: -0.453 local terms energy: -200.739107 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -632.388620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.388620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.388620 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -185.693 Base-Backbone interact. energy: -0.790 local terms energy: -193.172547 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -618.466240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.466240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.466240 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -185.440 Base-Backbone interact. energy: 1.509 local terms energy: -180.534410 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -554.222232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222232 (E_RNA) where: Base-Base interactions energy: -377.677 where: short stacking energy: -163.941 Base-Backbone interact. energy: -1.722 local terms energy: -174.823462 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -512.063930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.063930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.063930 (E_RNA) where: Base-Base interactions energy: -358.538 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.478 local terms energy: -153.047856 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -324.324688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.324688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.324688 (E_RNA) where: Base-Base interactions energy: -185.128 where: short stacking energy: -91.288 Base-Backbone interact. energy: 0.118 local terms energy: -139.314048 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -22.345 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: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -373.214547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.214547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.214547 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.447 local terms energy: -136.323327 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -20.500 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -179.336413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.336413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.336413 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.694 local terms energy: -108.005818 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -709.804670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.804670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.804670 (E_RNA) where: Base-Base interactions energy: -493.200 where: short stacking energy: -223.186 Base-Backbone interact. energy: -0.097 local terms energy: -216.507873 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -61.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -664.246480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.246480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.246480 (E_RNA) where: Base-Base interactions energy: -470.088 where: short stacking energy: -198.332 Base-Backbone interact. energy: -1.125 local terms energy: -193.033666 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -648.821763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.821763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.821763 (E_RNA) where: Base-Base interactions energy: -473.141 where: short stacking energy: -202.085 Base-Backbone interact. energy: -1.629 local terms energy: -174.052014 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -52.629 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -638.724034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.724034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.724034 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -190.843 Base-Backbone interact. energy: -0.516 local terms energy: -191.498745 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.559 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -622.730690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.730690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.730690 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -192.740 Base-Backbone interact. energy: -0.994 local terms energy: -198.183154 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -574.299723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299723 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.446 local terms energy: -182.147315 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -55.105 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -509.686824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.686824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.686824 (E_RNA) where: Base-Base interactions energy: -346.379 where: short stacking energy: -153.646 Base-Backbone interact. energy: -1.463 local terms energy: -161.845065 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -334.932894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.932894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.932894 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -106.494 Base-Backbone interact. energy: -2.109 local terms energy: -123.386340 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -383.235810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.235810 (E_RNA) where: Base-Base interactions energy: -249.621 where: short stacking energy: -112.615 Base-Backbone interact. energy: 0.561 local terms energy: -134.175710 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -15.633 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -180.592478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.592478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.592478 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -59.831 Base-Backbone interact. energy: 1.634 local terms energy: -118.865219 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -708.282496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.282496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.282496 (E_RNA) where: Base-Base interactions energy: -500.436 where: short stacking energy: -222.517 Base-Backbone interact. energy: -0.535 local terms energy: -207.312362 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -671.961925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.961925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.961925 (E_RNA) where: Base-Base interactions energy: -481.991 where: short stacking energy: -195.587 Base-Backbone interact. energy: -0.652 local terms energy: -189.318776 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -52.938 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -653.726440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.726440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.726440 (E_RNA) where: Base-Base interactions energy: -473.464 where: short stacking energy: -200.723 Base-Backbone interact. energy: 0.757 local terms energy: -181.019133 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -56.411 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: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -636.253747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.253747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.253747 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -189.534 Base-Backbone interact. energy: -0.966 local terms energy: -190.204785 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -620.054113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.054113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.054113 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -179.388 Base-Backbone interact. energy: -0.097 local terms energy: -185.672970 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -51.038 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -575.150690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150690 (E_RNA) where: Base-Base interactions energy: -386.850 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.203 local terms energy: -188.097023 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -513.736878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.736878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736878 (E_RNA) where: Base-Base interactions energy: -354.996 where: short stacking energy: -168.465 Base-Backbone interact. energy: 0.135 local terms energy: -158.876029 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -45.002 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -416.483013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.483013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.483013 (E_RNA) where: Base-Base interactions energy: -267.624 where: short stacking energy: -132.633 Base-Backbone interact. energy: -1.998 local terms energy: -146.861084 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -21.546 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: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -311.675274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.675274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.675274 (E_RNA) where: Base-Base interactions energy: -179.456 where: short stacking energy: -108.162 Base-Backbone interact. energy: -0.741 local terms energy: -131.478535 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -189.611271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.611271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.611271 (E_RNA) where: Base-Base interactions energy: -72.045 where: short stacking energy: -63.928 Base-Backbone interact. energy: 0.062 local terms energy: -117.627348 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -708.485725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.485725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.485725 (E_RNA) where: Base-Base interactions energy: -496.368 where: short stacking energy: -215.311 Base-Backbone interact. energy: -0.293 local terms energy: -211.824696 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -66.090 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -660.406150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.406150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.406150 (E_RNA) where: Base-Base interactions energy: -459.784 where: short stacking energy: -187.268 Base-Backbone interact. energy: -0.626 local terms energy: -199.996088 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -672.235373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.235373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.235373 (E_RNA) where: Base-Base interactions energy: -480.287 where: short stacking energy: -202.364 Base-Backbone interact. energy: -0.238 local terms energy: -191.709689 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -629.074522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.074522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.074522 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -197.154 Base-Backbone interact. energy: -1.228 local terms energy: -203.698193 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -64.318 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -614.969564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.969564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.969564 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -181.526 Base-Backbone interact. energy: -1.010 local terms energy: -190.378295 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -55.242 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -570.743012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743012 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -181.638 Base-Backbone interact. energy: -0.657 local terms energy: -177.088363 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -523.328693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328693 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.282 local terms energy: -183.263077 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -378.981269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.981269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.981269 (E_RNA) where: Base-Base interactions energy: -239.201 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.499 local terms energy: -139.281132 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -283.534377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.534377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.534377 (E_RNA) where: Base-Base interactions energy: -135.079 where: short stacking energy: -83.638 Base-Backbone interact. energy: -0.868 local terms energy: -147.587443 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -186.413593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.413593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.413593 (E_RNA) where: Base-Base interactions energy: -69.954 where: short stacking energy: -54.115 Base-Backbone interact. energy: -0.392 local terms energy: -116.067274 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -700.642804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.642804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.642804 (E_RNA) where: Base-Base interactions energy: -484.316 where: short stacking energy: -222.740 Base-Backbone interact. energy: -0.255 local terms energy: -216.071873 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -67.592 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -673.830476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.830476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.830476 (E_RNA) where: Base-Base interactions energy: -488.994 where: short stacking energy: -197.844 Base-Backbone interact. energy: -0.476 local terms energy: -184.360355 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -52.024 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -653.667751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.667751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.667751 (E_RNA) where: Base-Base interactions energy: -457.695 where: short stacking energy: -191.419 Base-Backbone interact. energy: -0.234 local terms energy: -195.738548 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -626.479269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.479269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.479269 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -192.429 Base-Backbone interact. energy: -0.508 local terms energy: -200.509025 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -60.665 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -635.875635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.875635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.875635 (E_RNA) where: Base-Base interactions energy: -448.766 where: short stacking energy: -195.814 Base-Backbone interact. energy: -0.039 local terms energy: -187.070452 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -57.455 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: 233 Temperature: 1.150000 Total energy: -572.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114193 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -188.458 Base-Backbone interact. energy: 0.048 local terms energy: -174.474126 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -514.169071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.169071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.169071 (E_RNA) where: Base-Base interactions energy: -356.208 where: short stacking energy: -156.593 Base-Backbone interact. energy: 2.740 local terms energy: -160.701199 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -371.970723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.970723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.970723 (E_RNA) where: Base-Base interactions energy: -231.759 where: short stacking energy: -124.247 Base-Backbone interact. energy: 1.311 local terms energy: -141.523074 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -290.127260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.127260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.127260 (E_RNA) where: Base-Base interactions energy: -176.087 where: short stacking energy: -105.585 Base-Backbone interact. energy: 3.400 local terms energy: -117.439877 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -193.981075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.981075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.981075 (E_RNA) where: Base-Base interactions energy: -76.803 where: short stacking energy: -70.986 Base-Backbone interact. energy: -2.061 local terms energy: -115.116806 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -705.571209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.571209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.571209 (E_RNA) where: Base-Base interactions energy: -482.020 where: short stacking energy: -220.389 Base-Backbone interact. energy: -0.517 local terms energy: -223.034214 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -679.919892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.919892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.919892 (E_RNA) where: Base-Base interactions energy: -479.200 where: short stacking energy: -201.218 Base-Backbone interact. energy: -0.512 local terms energy: -200.207466 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -656.414146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.414146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.414146 (E_RNA) where: Base-Base interactions energy: -463.424 where: short stacking energy: -190.394 Base-Backbone interact. energy: 0.764 local terms energy: -193.753939 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -656.117051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.117051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.117051 (E_RNA) where: Base-Base interactions energy: -458.690 where: short stacking energy: -196.695 Base-Backbone interact. energy: -1.015 local terms energy: -196.412061 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -51.505 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: 234 Temperature: 1.100000 Total energy: -608.540731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.540731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.540731 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -196.185 Base-Backbone interact. energy: -0.365 local terms energy: -176.185551 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -564.291461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291461 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -184.228 Base-Backbone interact. energy: -1.383 local terms energy: -184.913594 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.628 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -491.823658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.823658 (E_RNA) where: Base-Base interactions energy: -330.403 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.702 local terms energy: -160.719180 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -28.511 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -385.837248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.837248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.837248 (E_RNA) where: Base-Base interactions energy: -248.200 where: short stacking energy: -118.864 Base-Backbone interact. energy: -0.444 local terms energy: -137.192634 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -23.592 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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -255.775918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.775918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.775918 (E_RNA) where: Base-Base interactions energy: -142.627 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.546 local terms energy: -112.602884 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -199.831680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.831680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.831680 (E_RNA) where: Base-Base interactions energy: -91.462 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.454 local terms energy: -107.916387 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -706.903906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.903906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.903906 (E_RNA) where: Base-Base interactions energy: -489.265 where: short stacking energy: -223.758 Base-Backbone interact. energy: -0.353 local terms energy: -217.286084 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -675.546850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.546850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.546850 (E_RNA) where: Base-Base interactions energy: -472.715 where: short stacking energy: -197.653 Base-Backbone interact. energy: 0.119 local terms energy: -202.950585 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -49.584 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -657.472543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.472543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.472543 (E_RNA) where: Base-Base interactions energy: -466.371 where: short stacking energy: -212.391 Base-Backbone interact. energy: 0.513 local terms energy: -191.615288 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -54.506 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -617.828796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.828796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.828796 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -184.767 Base-Backbone interact. energy: -0.952 local terms energy: -180.469396 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -613.064462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.064462 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -186.704 Base-Backbone interact. energy: -1.512 local terms energy: -182.738682 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -56.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -578.378873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378873 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -173.086 Base-Backbone interact. energy: -1.191 local terms energy: -186.169489 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -476.480374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.480374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.480374 (E_RNA) where: Base-Base interactions energy: -331.665 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.167 local terms energy: -144.648302 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -401.024809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.024809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.024809 (E_RNA) where: Base-Base interactions energy: -249.890 where: short stacking energy: -129.478 Base-Backbone interact. energy: 0.103 local terms energy: -151.237055 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -32.024 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -261.094624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.094624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.094624 (E_RNA) where: Base-Base interactions energy: -158.568 where: short stacking energy: -84.591 Base-Backbone interact. energy: -2.796 local terms energy: -99.730699 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -1.000 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: 235 Temperature: 1.350000 Total energy: -219.753179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.753179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.753179 (E_RNA) where: Base-Base interactions energy: -111.961 where: short stacking energy: -64.059 Base-Backbone interact. energy: -0.288 local terms energy: -107.503721 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: 3.929 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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -706.809056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.809056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.809056 (E_RNA) where: Base-Base interactions energy: -484.118 where: short stacking energy: -214.073 Base-Backbone interact. energy: -0.042 local terms energy: -222.649572 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -679.142056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.142056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.142056 (E_RNA) where: Base-Base interactions energy: -483.234 where: short stacking energy: -205.232 Base-Backbone interact. energy: -0.696 local terms energy: -195.211640 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -672.594781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.594781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.594781 (E_RNA) where: Base-Base interactions energy: -478.171 where: short stacking energy: -192.150 Base-Backbone interact. energy: -0.459 local terms energy: -193.965048 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.059 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: 236 Temperature: 1.050000 Total energy: -651.026059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.026059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.026059 (E_RNA) where: Base-Base interactions energy: -454.168 where: short stacking energy: -209.051 Base-Backbone interact. energy: -0.186 local terms energy: -196.671737 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -59.465 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -588.510519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.510519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510519 (E_RNA) where: Base-Base interactions energy: -403.384 where: short stacking energy: -186.451 Base-Backbone interact. energy: -0.102 local terms energy: -185.023691 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523842 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -187.116 Base-Backbone interact. energy: -1.244 local terms energy: -193.399439 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -527.820763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.820763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.820763 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -182.992 Base-Backbone interact. energy: 0.338 local terms energy: -160.142952 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -13.689 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -403.027659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.027659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.027659 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.905 local terms energy: -139.945408 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -281.471927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.471927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.471927 (E_RNA) where: Base-Base interactions energy: -168.533 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.232 local terms energy: -112.706560 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -234.414938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.414938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.414938 (E_RNA) where: Base-Base interactions energy: -128.553 where: short stacking energy: -90.939 Base-Backbone interact. energy: -0.012 local terms energy: -105.849551 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -11.500 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -707.120582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.120582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.120582 (E_RNA) where: Base-Base interactions energy: -489.964 where: short stacking energy: -217.645 Base-Backbone interact. energy: -0.160 local terms energy: -216.996931 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -67.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -674.614096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.614096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.614096 (E_RNA) where: Base-Base interactions energy: -484.053 where: short stacking energy: -202.460 Base-Backbone interact. energy: 0.912 local terms energy: -191.472773 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -51.213 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -663.491870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.491870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.491870 (E_RNA) where: Base-Base interactions energy: -472.470 where: short stacking energy: -191.917 Base-Backbone interact. energy: 0.756 local terms energy: -191.778194 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.375 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: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -623.477809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.477809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.477809 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -202.778 Base-Backbone interact. energy: -0.377 local terms energy: -173.331583 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -594.947046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.947046 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -195.034 Base-Backbone interact. energy: -0.445 local terms energy: -188.560612 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -53.784 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -553.291251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291251 (E_RNA) where: Base-Base interactions energy: -374.055 where: short stacking energy: -182.250 Base-Backbone interact. energy: -0.255 local terms energy: -178.981170 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -51.282 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -476.750967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.750967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.750967 (E_RNA) where: Base-Base interactions energy: -318.947 where: short stacking energy: -154.471 Base-Backbone interact. energy: 2.331 local terms energy: -160.134856 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -38.375 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: 237 Temperature: 1.250000 Total energy: -425.680679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.680679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.680679 (E_RNA) where: Base-Base interactions energy: -293.416 where: short stacking energy: -108.457 Base-Backbone interact. energy: 0.139 local terms energy: -132.403692 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -15.872 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: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -295.890048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.890048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.890048 (E_RNA) where: Base-Base interactions energy: -171.427 where: short stacking energy: -92.123 Base-Backbone interact. energy: -1.744 local terms energy: -122.718820 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -15.854 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: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -209.335819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.335819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.335819 (E_RNA) where: Base-Base interactions energy: -90.558 where: short stacking energy: -67.196 Base-Backbone interact. energy: -0.276 local terms energy: -118.501829 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -715.618907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.618907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.618907 (E_RNA) where: Base-Base interactions energy: -494.285 where: short stacking energy: -224.290 Base-Backbone interact. energy: -0.656 local terms energy: -220.678184 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -675.936398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.936398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.936398 (E_RNA) where: Base-Base interactions energy: -472.481 where: short stacking energy: -204.974 Base-Backbone interact. energy: -0.341 local terms energy: -203.114047 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -676.101169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.101169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.101169 (E_RNA) where: Base-Base interactions energy: -479.058 where: short stacking energy: -200.903 Base-Backbone interact. energy: -0.130 local terms energy: -196.913246 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -632.547059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.547059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.547059 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -188.200 Base-Backbone interact. energy: -1.479 local terms energy: -192.272656 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -55.314 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: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -595.364640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.364640 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -184.838 Base-Backbone interact. energy: -0.166 local terms energy: -196.527876 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -57.504 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -564.521824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.521824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521824 (E_RNA) where: Base-Base interactions energy: -380.574 where: short stacking energy: -178.956 Base-Backbone interact. energy: 0.260 local terms energy: -184.207786 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.181 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -496.478532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.478532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478532 (E_RNA) where: Base-Base interactions energy: -326.168 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.237 local terms energy: -170.073373 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -368.028819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.028819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.028819 (E_RNA) where: Base-Base interactions energy: -220.620 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.990 local terms energy: -146.418850 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -20.980 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: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -318.589019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.589019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.589019 (E_RNA) where: Base-Base interactions energy: -172.967 where: short stacking energy: -88.157 Base-Backbone interact. energy: -1.576 local terms energy: -144.045612 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -190.091178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.091178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.091178 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -67.731 Base-Backbone interact. energy: 1.786 local terms energy: -106.060789 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -710.960353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.960353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.960353 (E_RNA) where: Base-Base interactions energy: -503.028 where: short stacking energy: -220.053 Base-Backbone interact. energy: -0.753 local terms energy: -207.179974 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -67.309 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -657.238975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.238975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.238975 (E_RNA) where: Base-Base interactions energy: -461.605 where: short stacking energy: -184.326 Base-Backbone interact. energy: -1.640 local terms energy: -193.994331 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -668.922399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.922399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.922399 (E_RNA) where: Base-Base interactions energy: -476.530 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.774 local terms energy: -191.618735 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -584.125136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.125136 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -174.905 Base-Backbone interact. energy: -1.061 local terms energy: -174.995490 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -55.302 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -606.150187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.150187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.150187 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.496 local terms energy: -179.720765 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -566.976156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.976156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976156 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -180.502 Base-Backbone interact. energy: -0.266 local terms energy: -183.596514 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -60.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -458.481789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.481789 (E_RNA) where: Base-Base interactions energy: -321.749 where: short stacking energy: -144.047 Base-Backbone interact. energy: 0.319 local terms energy: -137.051247 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -339.792261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.792261 (E_RNA) where: Base-Base interactions energy: -222.750 where: short stacking energy: -99.739 Base-Backbone interact. energy: 2.106 local terms energy: -119.147949 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -9.366 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -266.716241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.716241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.716241 (E_RNA) where: Base-Base interactions energy: -143.746 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.293 local terms energy: -122.677386 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -205.253022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.253022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.253022 (E_RNA) where: Base-Base interactions energy: -83.066 where: short stacking energy: -59.106 Base-Backbone interact. energy: 0.542 local terms energy: -122.728780 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -701.730363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.730363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.730363 (E_RNA) where: Base-Base interactions energy: -482.321 where: short stacking energy: -223.611 Base-Backbone interact. energy: -0.234 local terms energy: -219.175585 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -67.099 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -684.065666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.065666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.065666 (E_RNA) where: Base-Base interactions energy: -491.159 where: short stacking energy: -203.157 Base-Backbone interact. energy: -2.255 local terms energy: -190.652061 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -677.882657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.882657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.882657 (E_RNA) where: Base-Base interactions energy: -474.443 where: short stacking energy: -215.904 Base-Backbone interact. energy: -1.758 local terms energy: -201.681689 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -594.726251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726251 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -184.424 Base-Backbone interact. energy: -0.744 local terms energy: -169.606412 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -591.705248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705248 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -180.769 Base-Backbone interact. energy: -0.080 local terms energy: -167.455985 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -558.184503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184503 (E_RNA) where: Base-Base interactions energy: -381.257 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.589 local terms energy: -176.339217 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -442.588802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.588802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.588802 (E_RNA) where: Base-Base interactions energy: -297.863 where: short stacking energy: -140.918 Base-Backbone interact. energy: 1.358 local terms energy: -146.083734 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -351.546501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.546501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.546501 (E_RNA) where: Base-Base interactions energy: -217.934 where: short stacking energy: -128.479 Base-Backbone interact. energy: -1.327 local terms energy: -132.285615 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -276.606333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.606333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.606333 (E_RNA) where: Base-Base interactions energy: -140.080 where: short stacking energy: -74.120 Base-Backbone interact. energy: -1.018 local terms energy: -135.508674 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -2.278 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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -196.518800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.518800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.518800 (E_RNA) where: Base-Base interactions energy: -87.611 where: short stacking energy: -61.482 Base-Backbone interact. energy: -0.501 local terms energy: -108.406786 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -715.010432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.010432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.010432 (E_RNA) where: Base-Base interactions energy: -500.018 where: short stacking energy: -224.140 Base-Backbone interact. energy: -0.583 local terms energy: -214.409722 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -65.237 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -678.782871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.782871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.782871 (E_RNA) where: Base-Base interactions energy: -471.253 where: short stacking energy: -190.223 Base-Backbone interact. energy: -0.148 local terms energy: -207.382046 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -666.835580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.835580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.835580 (E_RNA) where: Base-Base interactions energy: -467.709 where: short stacking energy: -206.088 Base-Backbone interact. energy: -0.335 local terms energy: -198.791272 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -625.033967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.033967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.033967 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -198.776 Base-Backbone interact. energy: -0.011 local terms energy: -187.529052 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -594.691510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.691510 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -184.197 Base-Backbone interact. energy: 0.862 local terms energy: -188.030910 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -548.736482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736482 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -176.873 Base-Backbone interact. energy: -1.126 local terms energy: -168.049862 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -507.543914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.543914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.543914 (E_RNA) where: Base-Base interactions energy: -333.907 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.254 local terms energy: -173.382668 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -392.901451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.901451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.901451 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.671 local terms energy: -141.640812 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -27.066 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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -259.768061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.768061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.768061 (E_RNA) where: Base-Base interactions energy: -139.549 where: short stacking energy: -92.554 Base-Backbone interact. energy: -1.139 local terms energy: -119.080256 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -177.794648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.794648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.794648 (E_RNA) where: Base-Base interactions energy: -83.917 where: short stacking energy: -65.916 Base-Backbone interact. energy: 0.138 local terms energy: -94.016309 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -10.401 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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -718.076619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.076619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.076619 (E_RNA) where: Base-Base interactions energy: -503.133 where: short stacking energy: -221.302 Base-Backbone interact. energy: -0.083 local terms energy: -214.860277 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -62.650 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -672.439383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.439383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.439383 (E_RNA) where: Base-Base interactions energy: -459.336 where: short stacking energy: -201.874 Base-Backbone interact. energy: -0.769 local terms energy: -212.334568 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -653.062836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.062836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.062836 (E_RNA) where: Base-Base interactions energy: -457.391 where: short stacking energy: -204.136 Base-Backbone interact. energy: -1.167 local terms energy: -194.505425 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -623.370829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.370829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.370829 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -197.264 Base-Backbone interact. energy: -0.160 local terms energy: -198.347643 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -592.085253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085253 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -192.486 Base-Backbone interact. energy: -0.272 local terms energy: -195.633043 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -548.528974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.528974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528974 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.041 local terms energy: -175.144133 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -540.409218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.409218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.409218 (E_RNA) where: Base-Base interactions energy: -366.095 where: short stacking energy: -161.495 Base-Backbone interact. energy: 1.511 local terms energy: -175.824637 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -44.606 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -366.663102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.663102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.663102 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.093 local terms energy: -128.428276 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -252.256593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.256593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.256593 (E_RNA) where: Base-Base interactions energy: -131.674 where: short stacking energy: -74.196 Base-Backbone interact. energy: -1.788 local terms energy: -118.795381 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -21.623 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -242.731476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.731476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.731476 (E_RNA) where: Base-Base interactions energy: -125.251 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.194 local terms energy: -117.287305 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -704.446497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.446497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.446497 (E_RNA) where: Base-Base interactions energy: -489.184 where: short stacking energy: -211.465 Base-Backbone interact. energy: 0.424 local terms energy: -215.686961 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -676.195553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.195553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.195553 (E_RNA) where: Base-Base interactions energy: -476.836 where: short stacking energy: -193.620 Base-Backbone interact. energy: 0.955 local terms energy: -200.314050 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -51.099 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -652.938415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.938415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.938415 (E_RNA) where: Base-Base interactions energy: -461.154 where: short stacking energy: -196.452 Base-Backbone interact. energy: -0.701 local terms energy: -191.083427 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -642.598772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.598772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.598772 (E_RNA) where: Base-Base interactions energy: -457.929 where: short stacking energy: -199.857 Base-Backbone interact. energy: -0.637 local terms energy: -184.032238 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -588.557720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557720 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -187.836 Base-Backbone interact. energy: -0.250 local terms energy: -181.973802 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -57.876 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: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -542.570587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.570587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.570587 (E_RNA) where: Base-Base interactions energy: -365.567 where: short stacking energy: -171.563 Base-Backbone interact. energy: 0.105 local terms energy: -177.108790 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -531.791515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.791515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791515 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -164.965 Base-Backbone interact. energy: 0.699 local terms energy: -167.030344 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.907 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -363.596110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.596110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.596110 (E_RNA) where: Base-Base interactions energy: -234.487 where: short stacking energy: -117.821 Base-Backbone interact. energy: -1.147 local terms energy: -127.962723 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -246.573922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.573922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.573922 (E_RNA) where: Base-Base interactions energy: -122.936 where: short stacking energy: -76.465 Base-Backbone interact. energy: -1.059 local terms energy: -122.579327 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -6.663 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -249.705934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.705934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.705934 (E_RNA) where: Base-Base interactions energy: -130.416 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.423 local terms energy: -118.867055 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -711.335241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.335241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.335241 (E_RNA) where: Base-Base interactions energy: -487.379 where: short stacking energy: -229.486 Base-Backbone interact. energy: -0.712 local terms energy: -223.244899 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -683.567372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.567372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.567372 (E_RNA) where: Base-Base interactions energy: -496.057 where: short stacking energy: -197.407 Base-Backbone interact. energy: -0.832 local terms energy: -186.678114 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -58.745 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -656.592030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.592030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.592030 (E_RNA) where: Base-Base interactions energy: -451.715 where: short stacking energy: -207.644 Base-Backbone interact. energy: -0.028 local terms energy: -204.849059 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -54.645 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: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -625.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.281566 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -192.337 Base-Backbone interact. energy: -0.902 local terms energy: -189.599356 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -56.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -591.152033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.152033 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -191.758 Base-Backbone interact. energy: -2.343 local terms energy: -186.942029 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -54.024 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -538.459171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.459171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.459171 (E_RNA) where: Base-Base interactions energy: -349.643 where: short stacking energy: -176.831 Base-Backbone interact. energy: -0.530 local terms energy: -188.285324 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -46.509 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: 244 Temperature: 1.200000 Total energy: -500.899484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.899484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.899484 (E_RNA) where: Base-Base interactions energy: -332.526 where: short stacking energy: -152.346 Base-Backbone interact. energy: -1.928 local terms energy: -166.445071 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -384.624058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.624058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.624058 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -126.909 Base-Backbone interact. energy: -1.648 local terms energy: -142.963659 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -262.204529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.204529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.204529 (E_RNA) where: Base-Base interactions energy: -143.524 where: short stacking energy: -95.787 Base-Backbone interact. energy: 0.730 local terms energy: -119.410219 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -185.270651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.270651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.270651 (E_RNA) where: Base-Base interactions energy: -70.150 where: short stacking energy: -69.438 Base-Backbone interact. energy: 0.327 local terms energy: -115.447586 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -716.690918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.690918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.690918 (E_RNA) where: Base-Base interactions energy: -505.199 where: short stacking energy: -219.552 Base-Backbone interact. energy: -0.022 local terms energy: -211.470128 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -64.111 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -671.183823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.183823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.183823 (E_RNA) where: Base-Base interactions energy: -474.058 where: short stacking energy: -192.327 Base-Backbone interact. energy: -1.566 local terms energy: -195.559952 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -54.797 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -656.051455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.051455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.051455 (E_RNA) where: Base-Base interactions energy: -452.971 where: short stacking energy: -200.560 Base-Backbone interact. energy: -1.003 local terms energy: -202.077612 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -607.886423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886423 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.831 local terms energy: -196.634214 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -619.676205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.676205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.676205 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -185.614 Base-Backbone interact. energy: -0.173 local terms energy: -181.720958 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -55.623 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -528.526635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.526635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.526635 (E_RNA) where: Base-Base interactions energy: -370.615 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.108 local terms energy: -157.803931 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -529.755500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.755500 (E_RNA) where: Base-Base interactions energy: -361.512 where: short stacking energy: -168.903 Base-Backbone interact. energy: 0.164 local terms energy: -168.406769 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -45.535 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -439.286544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.286544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.286544 (E_RNA) where: Base-Base interactions energy: -302.550 where: short stacking energy: -123.099 Base-Backbone interact. energy: -0.152 local terms energy: -136.584959 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -246.790904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.790904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.790904 (E_RNA) where: Base-Base interactions energy: -134.382 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.713 local terms energy: -111.695492 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -204.215771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.215771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.215771 (E_RNA) where: Base-Base interactions energy: -88.594 where: short stacking energy: -56.625 Base-Backbone interact. energy: 0.017 local terms energy: -115.639184 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: 3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -716.198478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.198478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.198478 (E_RNA) where: Base-Base interactions energy: -500.933 where: short stacking energy: -220.543 Base-Backbone interact. energy: -1.510 local terms energy: -213.755218 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -686.047229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.047229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.047229 (E_RNA) where: Base-Base interactions energy: -486.474 where: short stacking energy: -213.010 Base-Backbone interact. energy: -0.198 local terms energy: -199.374892 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -646.962775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.962775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.962775 (E_RNA) where: Base-Base interactions energy: -450.114 where: short stacking energy: -205.741 Base-Backbone interact. energy: -0.435 local terms energy: -196.413451 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -55.120 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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -599.759233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759233 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -199.424 Base-Backbone interact. energy: -0.640 local terms energy: -181.828749 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -549.193957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193957 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -180.110 Base-Backbone interact. energy: -0.146 local terms energy: -182.930909 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -603.691431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.691431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691431 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -184.239 Base-Backbone interact. energy: -0.342 local terms energy: -184.711837 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -538.257967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.257967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257967 (E_RNA) where: Base-Base interactions energy: -364.897 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.451 local terms energy: -172.910878 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -452.160674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.160674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.160674 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.118 local terms energy: -150.336702 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -33.345 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -259.106064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.106064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.106064 (E_RNA) where: Base-Base interactions energy: -145.771 where: short stacking energy: -96.223 Base-Backbone interact. energy: -1.856 local terms energy: -111.478938 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -238.113536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.113536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.113536 (E_RNA) where: Base-Base interactions energy: -125.006 where: short stacking energy: -83.882 Base-Backbone interact. energy: 0.589 local terms energy: -113.696059 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -707.183876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.183876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.183876 (E_RNA) where: Base-Base interactions energy: -492.790 where: short stacking energy: -211.679 Base-Backbone interact. energy: 0.388 local terms energy: -214.781526 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -60.604 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -672.281767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.281767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.281767 (E_RNA) where: Base-Base interactions energy: -469.128 where: short stacking energy: -194.580 Base-Backbone interact. energy: 0.888 local terms energy: -204.041592 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -649.349760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.349760 (E_RNA) where: Base-Base interactions energy: -450.997 where: short stacking energy: -201.906 Base-Backbone interact. energy: -1.107 local terms energy: -197.246206 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -58.806 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: 247 Temperature: 1.050000 Total energy: -553.219681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219681 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -186.071 Base-Backbone interact. energy: -1.208 local terms energy: -182.446017 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -597.874543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874543 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.416 local terms energy: -192.175013 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -50.169 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: 247 Temperature: 1.150000 Total energy: -546.358952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.358952 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -170.092 Base-Backbone interact. energy: 1.105 local terms energy: -162.493314 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -580.337167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337167 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.854 local terms energy: -183.291908 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -429.984755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.984755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.984755 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -135.585 Base-Backbone interact. energy: 1.736 local terms energy: -138.268594 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -287.646967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.646967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.646967 (E_RNA) where: Base-Base interactions energy: -175.735 where: short stacking energy: -92.006 Base-Backbone interact. energy: 2.465 local terms energy: -114.377819 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -17.766 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -229.541457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.541457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.541457 (E_RNA) where: Base-Base interactions energy: -125.225 where: short stacking energy: -67.055 Base-Backbone interact. energy: -0.565 local terms energy: -103.751631 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -3.374 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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -709.092652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.092652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.092652 (E_RNA) where: Base-Base interactions energy: -494.535 where: short stacking energy: -220.969 Base-Backbone interact. energy: -0.960 local terms energy: -213.598188 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -678.057036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.057036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.057036 (E_RNA) where: Base-Base interactions energy: -478.434 where: short stacking energy: -188.237 Base-Backbone interact. energy: -0.389 local terms energy: -199.234506 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -656.422721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.422721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.422721 (E_RNA) where: Base-Base interactions energy: -458.528 where: short stacking energy: -212.107 Base-Backbone interact. energy: -0.591 local terms energy: -197.303343 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -579.287786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287786 (E_RNA) where: Base-Base interactions energy: -392.477 where: short stacking energy: -182.304 Base-Backbone interact. energy: -0.378 local terms energy: -186.432718 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -572.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325642 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -178.625 Base-Backbone interact. energy: 1.812 local terms energy: -181.657150 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.778 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -577.556057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.556057 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -183.937 Base-Backbone interact. energy: -0.569 local terms energy: -175.910229 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -565.610332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610332 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.107 local terms energy: -158.978172 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -22.782 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -491.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196303 (E_RNA) where: Base-Base interactions energy: -338.958 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.371 local terms energy: -151.867364 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -19.948 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -243.268136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.268136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.268136 (E_RNA) where: Base-Base interactions energy: -136.272 where: short stacking energy: -71.921 Base-Backbone interact. energy: 1.692 local terms energy: -108.688626 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -245.317361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.317361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.317361 (E_RNA) where: Base-Base interactions energy: -133.908 where: short stacking energy: -79.162 Base-Backbone interact. energy: 1.112 local terms energy: -112.520656 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -712.156603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.156603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.156603 (E_RNA) where: Base-Base interactions energy: -498.688 where: short stacking energy: -219.773 Base-Backbone interact. energy: -0.336 local terms energy: -213.131804 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -68.146 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -676.904640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.904640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.904640 (E_RNA) where: Base-Base interactions energy: -476.169 where: short stacking energy: -189.620 Base-Backbone interact. energy: -1.568 local terms energy: -199.167755 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -54.520 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -650.937666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.937666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.937666 (E_RNA) where: Base-Base interactions energy: -445.093 where: short stacking energy: -196.283 Base-Backbone interact. energy: -1.381 local terms energy: -204.463953 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -56.276 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -583.423782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423782 (E_RNA) where: Base-Base interactions energy: -389.878 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.567 local terms energy: -192.978994 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -580.419632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419632 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.868 local terms energy: -172.058281 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -600.034316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.034316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034316 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -182.944 Base-Backbone interact. energy: -2.147 local terms energy: -176.581253 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -51.243 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -546.038209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.038209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038209 (E_RNA) where: Base-Base interactions energy: -373.878 where: short stacking energy: -166.103 Base-Backbone interact. energy: 0.290 local terms energy: -172.450796 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -43.770 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: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -481.164829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.164829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.164829 (E_RNA) where: Base-Base interactions energy: -317.026 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.436 local terms energy: -163.702834 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -245.387510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.387510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.387510 (E_RNA) where: Base-Base interactions energy: -136.751 where: short stacking energy: -80.823 Base-Backbone interact. energy: 2.726 local terms energy: -111.362961 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -212.686447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.686447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.686447 (E_RNA) where: Base-Base interactions energy: -106.345 where: short stacking energy: -62.419 Base-Backbone interact. energy: 1.865 local terms energy: -108.207075 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -703.166402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.166402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.166402 (E_RNA) where: Base-Base interactions energy: -507.624 where: short stacking energy: -213.013 Base-Backbone interact. energy: 0.049 local terms energy: -195.591148 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -55.035 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: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -712.153203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.153203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.153203 (E_RNA) where: Base-Base interactions energy: -485.628 where: short stacking energy: -212.776 Base-Backbone interact. energy: 0.977 local terms energy: -227.502406 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -636.280290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.280290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.280290 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -195.339 Base-Backbone interact. energy: -1.228 local terms energy: -190.773873 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -588.118474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118474 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -186.408 Base-Backbone interact. energy: -0.478 local terms energy: -189.247421 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -48.786 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -592.742544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742544 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.359 local terms energy: -174.489207 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -44.792 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -563.119080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.119080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.119080 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -184.470 Base-Backbone interact. energy: -0.682 local terms energy: -168.858530 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -524.912723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.912723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912723 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.253 local terms energy: -163.014901 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -43.291 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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -470.596541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.596541 (E_RNA) where: Base-Base interactions energy: -313.819 where: short stacking energy: -135.836 Base-Backbone interact. energy: -1.063 local terms energy: -155.714658 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -253.911770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.911770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.911770 (E_RNA) where: Base-Base interactions energy: -144.353 where: short stacking energy: -74.022 Base-Backbone interact. energy: -1.164 local terms energy: -108.394504 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -215.285438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.285438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.285438 (E_RNA) where: Base-Base interactions energy: -112.007 where: short stacking energy: -80.505 Base-Backbone interact. energy: -0.982 local terms energy: -102.295893 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -8.784 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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -688.279346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.279346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.279346 (E_RNA) where: Base-Base interactions energy: -488.062 where: short stacking energy: -204.117 Base-Backbone interact. energy: 0.775 local terms energy: -200.992553 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -58.483 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: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -695.225194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.225194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.225194 (E_RNA) where: Base-Base interactions energy: -485.346 where: short stacking energy: -211.806 Base-Backbone interact. energy: -0.626 local terms energy: -209.253367 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -62.962 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -633.900248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.900248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.900248 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -191.678 Base-Backbone interact. energy: 1.637 local terms energy: -192.189774 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -620.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.102596 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.598 local terms energy: -186.654298 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -545.984533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984533 (E_RNA) where: Base-Base interactions energy: -358.100 where: short stacking energy: -169.616 Base-Backbone interact. energy: 1.188 local terms energy: -189.072640 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -47.680 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -584.050627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050627 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -194.493 Base-Backbone interact. energy: -1.973 local terms energy: -187.915109 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -568.117390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.117390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.117390 (E_RNA) where: Base-Base interactions energy: -387.972 where: short stacking energy: -187.309 Base-Backbone interact. energy: -0.534 local terms energy: -179.611499 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -57.668 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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -485.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.278065 (E_RNA) where: Base-Base interactions energy: -328.967 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.917 local terms energy: -155.394122 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -210.657047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.657047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.657047 (E_RNA) where: Base-Base interactions energy: -97.113 where: short stacking energy: -71.749 Base-Backbone interact. energy: -0.036 local terms energy: -113.508021 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -197.406544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.406544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.406544 (E_RNA) where: Base-Base interactions energy: -59.678 where: short stacking energy: -58.253 Base-Backbone interact. energy: -0.950 local terms energy: -136.777890 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -5.503 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -717.628286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.628286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.628286 (E_RNA) where: Base-Base interactions energy: -495.395 where: short stacking energy: -219.850 Base-Backbone interact. energy: 1.206 local terms energy: -223.439110 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -64.783 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -678.561244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.561244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.561244 (E_RNA) where: Base-Base interactions energy: -484.373 where: short stacking energy: -202.487 Base-Backbone interact. energy: -0.112 local terms energy: -194.075691 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -634.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.148080 (E_RNA) where: Base-Base interactions energy: -448.576 where: short stacking energy: -195.229 Base-Backbone interact. energy: -0.898 local terms energy: -184.674381 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -604.010694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.010694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010694 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -183.187 Base-Backbone interact. energy: -1.265 local terms energy: -168.283890 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -40.336 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -548.734609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.734609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734609 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.539 local terms energy: -174.756618 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -595.729762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729762 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -184.969 Base-Backbone interact. energy: -0.258 local terms energy: -186.804719 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -560.795427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.795427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795427 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.915 local terms energy: -160.335811 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -470.675133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.675133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.675133 (E_RNA) where: Base-Base interactions energy: -305.285 where: short stacking energy: -139.493 Base-Backbone interact. energy: -1.100 local terms energy: -164.290400 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -196.342635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.342635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.342635 (E_RNA) where: Base-Base interactions energy: -80.598 where: short stacking energy: -61.934 Base-Backbone interact. energy: -0.306 local terms energy: -115.438862 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -3.719 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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -230.979447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.979447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.979447 (E_RNA) where: Base-Base interactions energy: -124.761 where: short stacking energy: -68.875 Base-Backbone interact. energy: 2.877 local terms energy: -109.095233 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -0.400 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -708.682083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.682083 (E_RNA) where: Base-Base interactions energy: -498.622 where: short stacking energy: -217.271 Base-Backbone interact. energy: -0.599 local terms energy: -209.460915 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -682.419119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.419119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.419119 (E_RNA) where: Base-Base interactions energy: -491.531 where: short stacking energy: -193.694 Base-Backbone interact. energy: -0.806 local terms energy: -190.082964 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -634.773387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.773387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.773387 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -194.294 Base-Backbone interact. energy: -0.980 local terms energy: -192.339011 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -53.236 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -620.062383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.062383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.062383 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -198.206 Base-Backbone interact. energy: 0.256 local terms energy: -180.340785 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -544.897753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.897753 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -177.731 Base-Backbone interact. energy: 0.193 local terms energy: -180.300280 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -45.857 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -567.332412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332412 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.336 local terms energy: -177.551052 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -48.479 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -527.712703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.712703 (E_RNA) where: Base-Base interactions energy: -367.278 where: short stacking energy: -159.993 Base-Backbone interact. energy: -1.039 local terms energy: -159.395333 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -480.273095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.273095 (E_RNA) where: Base-Base interactions energy: -327.045 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.475 local terms energy: -152.753052 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -202.725233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.725233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.725233 (E_RNA) where: Base-Base interactions energy: -83.047 where: short stacking energy: -63.877 Base-Backbone interact. energy: 2.589 local terms energy: -122.267731 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -191.545238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.545238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.545238 (E_RNA) where: Base-Base interactions energy: -90.386 where: short stacking energy: -65.385 Base-Backbone interact. energy: 0.431 local terms energy: -101.589398 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: 10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -702.438535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.438535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.438535 (E_RNA) where: Base-Base interactions energy: -474.215 where: short stacking energy: -210.116 Base-Backbone interact. energy: -1.566 local terms energy: -226.657779 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -681.995540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.995540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.995540 (E_RNA) where: Base-Base interactions energy: -480.503 where: short stacking energy: -195.073 Base-Backbone interact. energy: -0.155 local terms energy: -201.338048 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -631.738661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.738661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.738661 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -189.947 Base-Backbone interact. energy: -0.108 local terms energy: -194.727819 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -614.642781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.642781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.642781 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -186.110 Base-Backbone interact. energy: -0.274 local terms energy: -178.206784 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.832 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: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -601.405387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405387 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -183.958 Base-Backbone interact. energy: -0.711 local terms energy: -181.774929 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -519.326665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.326665 (E_RNA) where: Base-Base interactions energy: -346.048 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.237 local terms energy: -173.042007 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -498.616684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.616684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.616684 (E_RNA) where: Base-Base interactions energy: -331.435 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.595 local terms energy: -166.587370 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -497.558042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.558042 (E_RNA) where: Base-Base interactions energy: -340.867 where: short stacking energy: -155.356 Base-Backbone interact. energy: 0.742 local terms energy: -157.433147 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -206.157286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.157286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.157286 (E_RNA) where: Base-Base interactions energy: -85.768 where: short stacking energy: -75.782 Base-Backbone interact. energy: 2.697 local terms energy: -123.086250 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -189.459012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.459012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.459012 (E_RNA) where: Base-Base interactions energy: -80.525 where: short stacking energy: -69.679 Base-Backbone interact. energy: -0.486 local terms energy: -108.448458 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: 2.530 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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -708.410435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.410435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.410435 (E_RNA) where: Base-Base interactions energy: -494.925 where: short stacking energy: -207.305 Base-Backbone interact. energy: -0.050 local terms energy: -213.435378 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -676.766417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.766417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.766417 (E_RNA) where: Base-Base interactions energy: -483.337 where: short stacking energy: -203.799 Base-Backbone interact. energy: -0.079 local terms energy: -193.350188 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -646.608673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.608673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.608673 (E_RNA) where: Base-Base interactions energy: -446.083 where: short stacking energy: -207.677 Base-Backbone interact. energy: -0.035 local terms energy: -200.489913 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -55.540 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -625.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.108039 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -176.268 Base-Backbone interact. energy: -0.426 local terms energy: -181.673093 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -46.837 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -627.093522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.093522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.093522 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -190.862 Base-Backbone interact. energy: -0.558 local terms energy: -180.536951 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -562.146634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.146634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.146634 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.662 local terms energy: -188.636292 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -500.605768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.605768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605768 (E_RNA) where: Base-Base interactions energy: -324.560 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.112 local terms energy: -175.934301 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -523.573149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.573149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573149 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -170.836 Base-Backbone interact. energy: 1.986 local terms energy: -169.588133 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -43.787 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: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -196.620554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.620554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.620554 (E_RNA) where: Base-Base interactions energy: -71.617 where: short stacking energy: -68.127 Base-Backbone interact. energy: 1.376 local terms energy: -126.380134 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -9.006 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -197.676573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.676573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.676573 (E_RNA) where: Base-Base interactions energy: -93.503 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.172 local terms energy: -104.001354 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: 10.082 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -705.986549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.986549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.986549 (E_RNA) where: Base-Base interactions energy: -493.665 where: short stacking energy: -211.528 Base-Backbone interact. energy: -0.654 local terms energy: -211.666917 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -64.645 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: 256 Temperature: 0.950000 Total energy: -678.168126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.168126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.168126 (E_RNA) where: Base-Base interactions energy: -486.433 where: short stacking energy: -198.840 Base-Backbone interact. energy: 0.157 local terms energy: -191.892516 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -653.085382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.085382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.085382 (E_RNA) where: Base-Base interactions energy: -461.767 where: short stacking energy: -195.218 Base-Backbone interact. energy: -0.278 local terms energy: -191.039700 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -622.313066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.313066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.313066 (E_RNA) where: Base-Base interactions energy: -446.627 where: short stacking energy: -185.234 Base-Backbone interact. energy: -0.030 local terms energy: -175.655276 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -597.452975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.452975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452975 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -194.436 Base-Backbone interact. energy: 0.307 local terms energy: -177.647315 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -571.064471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064471 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.893 local terms energy: -174.544792 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -499.774245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.774245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.774245 (E_RNA) where: Base-Base interactions energy: -341.577 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.546 local terms energy: -157.651780 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -519.304692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.304692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.304692 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.252 local terms energy: -162.232483 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -192.387942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.387942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.387942 (E_RNA) where: Base-Base interactions energy: -77.095 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.903 local terms energy: -114.389636 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -190.355770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.355770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.355770 (E_RNA) where: Base-Base interactions energy: -77.557 where: short stacking energy: -54.810 Base-Backbone interact. energy: 1.293 local terms energy: -114.091557 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -3.293 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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -713.369084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.369084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.369084 (E_RNA) where: Base-Base interactions energy: -496.414 where: short stacking energy: -214.383 Base-Backbone interact. energy: -0.653 local terms energy: -216.301417 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -66.693 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -674.340994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.340994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.340994 (E_RNA) where: Base-Base interactions energy: -473.833 where: short stacking energy: -204.684 Base-Backbone interact. energy: -0.477 local terms energy: -200.031483 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -57.120 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: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -654.191222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.191222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.191222 (E_RNA) where: Base-Base interactions energy: -451.709 where: short stacking energy: -202.836 Base-Backbone interact. energy: -0.847 local terms energy: -201.635620 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -640.015299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.015299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.015299 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -186.400 Base-Backbone interact. energy: -1.857 local terms energy: -191.546481 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -64.267 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -595.473213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473213 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -173.985 Base-Backbone interact. energy: -1.648 local terms energy: -186.484777 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -54.852 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -532.527180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.527180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.527180 (E_RNA) where: Base-Base interactions energy: -346.169 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.816 local terms energy: -185.542611 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -497.049492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.049492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.049492 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.799 local terms energy: -146.692627 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.546 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: 257 Temperature: 1.250000 Total energy: -488.037687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.037687 (E_RNA) where: Base-Base interactions energy: -325.143 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.461 local terms energy: -162.433548 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -42.050 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: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -200.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.589192 (E_RNA) where: Base-Base interactions energy: -97.261 where: short stacking energy: -79.028 Base-Backbone interact. energy: 0.464 local terms energy: -103.792010 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -205.936748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.936748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.936748 (E_RNA) where: Base-Base interactions energy: -90.262 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.777 local terms energy: -114.897114 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -7.590 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -704.545011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.545011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.545011 (E_RNA) where: Base-Base interactions energy: -489.610 where: short stacking energy: -216.982 Base-Backbone interact. energy: -0.229 local terms energy: -214.705402 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -693.268000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.268000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.268000 (E_RNA) where: Base-Base interactions energy: -498.428 where: short stacking energy: -203.980 Base-Backbone interact. energy: -0.515 local terms energy: -194.325285 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -659.465404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.465404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.465404 (E_RNA) where: Base-Base interactions energy: -453.009 where: short stacking energy: -193.908 Base-Backbone interact. energy: -1.927 local terms energy: -204.529198 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -639.318525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.318525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.318525 (E_RNA) where: Base-Base interactions energy: -453.402 where: short stacking energy: -208.636 Base-Backbone interact. energy: -0.919 local terms energy: -184.996842 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -58.682 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -595.704568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704568 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.369 local terms energy: -198.000380 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -563.705915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.705915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705915 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -180.437 Base-Backbone interact. energy: -0.593 local terms energy: -189.593239 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.126 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: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -510.317973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.317973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317973 (E_RNA) where: Base-Base interactions energy: -343.488 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.785 local terms energy: -166.044813 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -482.762158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.762158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.762158 (E_RNA) where: Base-Base interactions energy: -336.408 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.460 local terms energy: -145.894257 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -22.724 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -209.327351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.327351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.327351 (E_RNA) where: Base-Base interactions energy: -87.681 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.205 local terms energy: -121.441535 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -172.478607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.478607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.478607 (E_RNA) where: Base-Base interactions energy: -62.511 where: short stacking energy: -49.929 Base-Backbone interact. energy: 0.769 local terms energy: -110.736371 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: 4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -711.967314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.967314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.967314 (E_RNA) where: Base-Base interactions energy: -494.836 where: short stacking energy: -218.796 Base-Backbone interact. energy: -0.881 local terms energy: -216.250635 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -675.445058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.445058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.445058 (E_RNA) where: Base-Base interactions energy: -478.217 where: short stacking energy: -207.882 Base-Backbone interact. energy: 0.160 local terms energy: -197.388130 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -655.288253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.288253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.288253 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -201.901 Base-Backbone interact. energy: -1.898 local terms energy: -208.077823 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -620.778285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.778285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.778285 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -184.692 Base-Backbone interact. energy: -0.618 local terms energy: -184.765984 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -53.160 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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -614.676344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.676344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.676344 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -188.178 Base-Backbone interact. energy: -0.839 local terms energy: -173.296851 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -52.240 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: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -584.289455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289455 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -193.193 Base-Backbone interact. energy: -0.873 local terms energy: -192.800597 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -477.024120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.024120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.024120 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.787 local terms energy: -144.850213 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -484.460454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.460454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.460454 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -138.513 Base-Backbone interact. energy: -1.498 local terms energy: -156.567596 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -207.414592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.414592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.414592 (E_RNA) where: Base-Base interactions energy: -92.671 where: short stacking energy: -45.919 Base-Backbone interact. energy: 1.863 local terms energy: -116.606673 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -190.332371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.332371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.332371 (E_RNA) where: Base-Base interactions energy: -66.275 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.561 local terms energy: -123.496304 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -18.477 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: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -694.246558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.246558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.246558 (E_RNA) where: Base-Base interactions energy: -490.793 where: short stacking energy: -210.895 Base-Backbone interact. energy: -0.168 local terms energy: -203.286000 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -679.206314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.206314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.206314 (E_RNA) where: Base-Base interactions energy: -464.898 where: short stacking energy: -220.285 Base-Backbone interact. energy: -0.241 local terms energy: -214.067169 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -651.877071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.877071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.877071 (E_RNA) where: Base-Base interactions energy: -460.465 where: short stacking energy: -202.731 Base-Backbone interact. energy: 0.435 local terms energy: -191.847291 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -614.911333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.911333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.911333 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -187.258 Base-Backbone interact. energy: -0.405 local terms energy: -192.441329 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -625.879525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.879525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.879525 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -194.189 Base-Backbone interact. energy: -0.629 local terms energy: -192.914307 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -59.318 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -572.627424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627424 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -181.262 Base-Backbone interact. energy: -0.186 local terms energy: -175.635893 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -534.135885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135885 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.556 local terms energy: -153.321920 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -469.571504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.571504 (E_RNA) where: Base-Base interactions energy: -328.399 where: short stacking energy: -136.513 Base-Backbone interact. energy: 1.179 local terms energy: -142.351067 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -265.045894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.045894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.045894 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.510 local terms energy: -112.842821 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: 2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -190.146930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.146930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.146930 (E_RNA) where: Base-Base interactions energy: -80.216 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.420 local terms energy: -109.511046 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -3.694 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: 261 Temperature: 0.900000 Total energy: -683.583484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.583484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.583484 (E_RNA) where: Base-Base interactions energy: -485.909 where: short stacking energy: -206.590 Base-Backbone interact. energy: 5.856 local terms energy: -203.530794 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -673.184633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.184633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.184633 (E_RNA) where: Base-Base interactions energy: -456.164 where: short stacking energy: -196.534 Base-Backbone interact. energy: -1.326 local terms energy: -215.694717 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -62.619 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: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -695.302503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.302503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.302503 (E_RNA) where: Base-Base interactions energy: -473.528 where: short stacking energy: -216.759 Base-Backbone interact. energy: 0.749 local terms energy: -222.523170 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -66.429 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -634.754184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.754184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.754184 (E_RNA) where: Base-Base interactions energy: -449.158 where: short stacking energy: -210.263 Base-Backbone interact. energy: -0.987 local terms energy: -184.609356 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -55.408 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -629.588762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.588762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.588762 (E_RNA) where: Base-Base interactions energy: -453.174 where: short stacking energy: -185.213 Base-Backbone interact. energy: -1.147 local terms energy: -175.267231 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -552.053845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.053845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.053845 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -179.518 Base-Backbone interact. energy: -0.368 local terms energy: -164.569009 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -544.486104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.486104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.486104 (E_RNA) where: Base-Base interactions energy: -375.704 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.980 local terms energy: -167.802336 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -430.183632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.183632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.183632 (E_RNA) where: Base-Base interactions energy: -291.489 where: short stacking energy: -122.416 Base-Backbone interact. energy: -0.726 local terms energy: -137.968211 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -312.762440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.762440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.762440 (E_RNA) where: Base-Base interactions energy: -176.484 where: short stacking energy: -86.179 Base-Backbone interact. energy: -0.851 local terms energy: -135.427483 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -13.744 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -198.972406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.972406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.972406 (E_RNA) where: Base-Base interactions energy: -84.080 where: short stacking energy: -72.642 Base-Backbone interact. energy: 0.157 local terms energy: -115.049709 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -11.571 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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -678.439815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.439815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.439815 (E_RNA) where: Base-Base interactions energy: -475.508 where: short stacking energy: -196.189 Base-Backbone interact. energy: -0.746 local terms energy: -202.185972 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -667.630173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.630173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.630173 (E_RNA) where: Base-Base interactions energy: -456.959 where: short stacking energy: -210.909 Base-Backbone interact. energy: 1.976 local terms energy: -212.647438 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -693.838867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.838867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.838867 (E_RNA) where: Base-Base interactions energy: -480.753 where: short stacking energy: -212.771 Base-Backbone interact. energy: -1.191 local terms energy: -211.895088 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -647.209615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.209615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.209615 (E_RNA) where: Base-Base interactions energy: -448.090 where: short stacking energy: -194.529 Base-Backbone interact. energy: -0.357 local terms energy: -198.763433 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -54.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -606.311730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311730 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.290 local terms energy: -190.078153 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -568.477456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477456 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -160.631 Base-Backbone interact. energy: 1.088 local terms energy: -171.205667 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -581.753312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753312 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -188.508 Base-Backbone interact. energy: -0.798 local terms energy: -184.822492 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -513.383627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.383627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.383627 (E_RNA) where: Base-Base interactions energy: -344.979 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.563 local terms energy: -167.841527 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -41.510 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -278.511834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.511834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.511834 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -84.093 Base-Backbone interact. energy: 0.371 local terms energy: -109.511320 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -218.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.247451 (E_RNA) where: Base-Base interactions energy: -107.848 where: short stacking energy: -73.980 Base-Backbone interact. energy: -0.344 local terms energy: -110.055342 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -674.236999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.236999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.236999 (E_RNA) where: Base-Base interactions energy: -486.586 where: short stacking energy: -206.322 Base-Backbone interact. energy: -0.351 local terms energy: -187.299677 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -698.502029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.502029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.502029 (E_RNA) where: Base-Base interactions energy: -483.633 where: short stacking energy: -217.239 Base-Backbone interact. energy: -0.347 local terms energy: -214.522497 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -664.657770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.657770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.657770 (E_RNA) where: Base-Base interactions energy: -466.096 where: short stacking energy: -205.942 Base-Backbone interact. energy: -0.122 local terms energy: -198.440270 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -647.686989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.686989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.686989 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -204.216 Base-Backbone interact. energy: -0.057 local terms energy: -201.742140 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -620.172285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.172285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.172285 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -193.213 Base-Backbone interact. energy: -0.282 local terms energy: -184.877747 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -565.152165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.152165 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -176.948 Base-Backbone interact. energy: -0.691 local terms energy: -177.351714 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -522.678759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.678759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678759 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.552 local terms energy: -162.721277 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -39.948 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -510.343544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.343544 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.603 local terms energy: -151.532470 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -42.766 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: 263 Temperature: 1.300000 Total energy: -266.204108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.204108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.204108 (E_RNA) where: Base-Base interactions energy: -143.936 where: short stacking energy: -77.220 Base-Backbone interact. energy: 0.445 local terms energy: -122.713820 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -174.217764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.217764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.217764 (E_RNA) where: Base-Base interactions energy: -53.755 where: short stacking energy: -51.472 Base-Backbone interact. energy: 1.332 local terms energy: -121.794093 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -719.163701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.163701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.163701 (E_RNA) where: Base-Base interactions energy: -509.565 where: short stacking energy: -227.414 Base-Backbone interact. energy: -0.456 local terms energy: -209.142358 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -669.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.875080 (E_RNA) where: Base-Base interactions energy: -472.414 where: short stacking energy: -188.030 Base-Backbone interact. energy: -1.329 local terms energy: -196.132518 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -666.239464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.239464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.239464 (E_RNA) where: Base-Base interactions energy: -461.696 where: short stacking energy: -201.985 Base-Backbone interact. energy: -0.069 local terms energy: -204.475121 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -643.500309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.500309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.500309 (E_RNA) where: Base-Base interactions energy: -457.832 where: short stacking energy: -203.817 Base-Backbone interact. energy: -0.787 local terms energy: -184.880955 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -59.350 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -624.002231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.002231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.002231 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -188.032 Base-Backbone interact. energy: 0.325 local terms energy: -194.920179 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -57.708 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -572.499471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499471 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -190.568 Base-Backbone interact. energy: 0.933 local terms energy: -171.065368 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -556.123400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.123400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123400 (E_RNA) where: Base-Base interactions energy: -367.287 where: short stacking energy: -183.721 Base-Backbone interact. energy: -0.498 local terms energy: -188.338286 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -54.669 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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -530.439095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439095 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.468 local terms energy: -176.319156 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.924 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -281.474204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.474204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.474204 (E_RNA) where: Base-Base interactions energy: -150.488 where: short stacking energy: -91.913 Base-Backbone interact. energy: -0.526 local terms energy: -130.460001 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -16.743 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -201.947098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.947098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.947098 (E_RNA) where: Base-Base interactions energy: -100.388 where: short stacking energy: -66.845 Base-Backbone interact. energy: -1.462 local terms energy: -100.097191 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -4.000 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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -723.072468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.072468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.072468 (E_RNA) where: Base-Base interactions energy: -508.768 where: short stacking energy: -218.874 Base-Backbone interact. energy: -0.949 local terms energy: -213.355631 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -661.800353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.800353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.800353 (E_RNA) where: Base-Base interactions energy: -467.740 where: short stacking energy: -200.457 Base-Backbone interact. energy: 0.578 local terms energy: -194.639110 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -663.951645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.951645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.951645 (E_RNA) where: Base-Base interactions energy: -468.136 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.335 local terms energy: -195.481171 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -617.092165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.092165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.092165 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -186.566 Base-Backbone interact. energy: -0.344 local terms energy: -189.958308 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -54.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -628.307175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.307175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.307175 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -187.294 Base-Backbone interact. energy: 2.429 local terms energy: -198.604973 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -572.453950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.453950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.453950 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -176.638 Base-Backbone interact. energy: 5.074 local terms energy: -172.809547 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -534.699810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699810 (E_RNA) where: Base-Base interactions energy: -360.744 where: short stacking energy: -167.066 Base-Backbone interact. energy: 0.139 local terms energy: -174.094850 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -511.260797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.260797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.260797 (E_RNA) where: Base-Base interactions energy: -347.735 where: short stacking energy: -159.968 Base-Backbone interact. energy: -1.722 local terms energy: -161.803982 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -47.651 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: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -255.895887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.895887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.895887 (E_RNA) where: Base-Base interactions energy: -139.706 where: short stacking energy: -95.493 Base-Backbone interact. energy: -0.799 local terms energy: -115.390217 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -183.431018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.431018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.431018 (E_RNA) where: Base-Base interactions energy: -66.242 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.552 local terms energy: -116.636972 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -720.098725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.098725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.098725 (E_RNA) where: Base-Base interactions energy: -498.335 where: short stacking energy: -213.699 Base-Backbone interact. energy: -1.379 local terms energy: -220.385257 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -665.259988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.259988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.259988 (E_RNA) where: Base-Base interactions energy: -458.538 where: short stacking energy: -197.992 Base-Backbone interact. energy: -0.251 local terms energy: -206.471033 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -58.327 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -672.737884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.737884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.737884 (E_RNA) where: Base-Base interactions energy: -490.237 where: short stacking energy: -200.627 Base-Backbone interact. energy: 2.644 local terms energy: -185.145662 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -644.184034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.184034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.184034 (E_RNA) where: Base-Base interactions energy: -450.261 where: short stacking energy: -194.895 Base-Backbone interact. energy: -1.391 local terms energy: -192.531863 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -53.046 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: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -613.061799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.061799 (E_RNA) where: Base-Base interactions energy: -451.372 where: short stacking energy: -197.422 Base-Backbone interact. energy: -1.170 local terms energy: -160.520264 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -590.092044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.092044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092044 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -187.458 Base-Backbone interact. energy: -0.471 local terms energy: -176.853750 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -537.320749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.320749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.320749 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -177.407 Base-Backbone interact. energy: -0.757 local terms energy: -171.106509 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -497.070644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.070644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.070644 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.747 local terms energy: -159.783216 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -265.863318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.863318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.863318 (E_RNA) where: Base-Base interactions energy: -154.384 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.390 local terms energy: -111.088491 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -179.470248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.470248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.470248 (E_RNA) where: Base-Base interactions energy: -60.703 where: short stacking energy: -56.808 Base-Backbone interact. energy: -0.361 local terms energy: -118.406602 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: 2.724 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -715.740587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.740587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.740587 (E_RNA) where: Base-Base interactions energy: -507.322 where: short stacking energy: -221.509 Base-Backbone interact. energy: -1.363 local terms energy: -207.054739 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -66.022 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -677.048852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.048852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.048852 (E_RNA) where: Base-Base interactions energy: -490.945 where: short stacking energy: -203.552 Base-Backbone interact. energy: -0.801 local terms energy: -185.302437 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -654.872461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.872461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.872461 (E_RNA) where: Base-Base interactions energy: -456.366 where: short stacking energy: -205.636 Base-Backbone interact. energy: -1.462 local terms energy: -197.044762 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -60.161 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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -647.277607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.277607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.277607 (E_RNA) where: Base-Base interactions energy: -443.566 where: short stacking energy: -186.765 Base-Backbone interact. energy: -1.500 local terms energy: -202.211609 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -638.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.191932 (E_RNA) where: Base-Base interactions energy: -447.654 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.589 local terms energy: -189.949018 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -542.605272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.605272 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.332 local terms energy: -175.220233 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -44.167 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -552.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518682 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -172.578 Base-Backbone interact. energy: -1.332 local terms energy: -167.695551 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -48.625 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -478.371061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.371061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.371061 (E_RNA) where: Base-Base interactions energy: -310.549 where: short stacking energy: -143.260 Base-Backbone interact. energy: 2.977 local terms energy: -170.798091 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -24.392 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -294.687074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.687074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.687074 (E_RNA) where: Base-Base interactions energy: -176.811 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.782 local terms energy: -117.094109 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -275.081754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.081754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081754 (E_RNA) where: Base-Base interactions energy: -156.795 where: short stacking energy: -86.416 Base-Backbone interact. energy: -0.300 local terms energy: -117.986654 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -714.209242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.209242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.209242 (E_RNA) where: Base-Base interactions energy: -494.795 where: short stacking energy: -222.439 Base-Backbone interact. energy: -0.197 local terms energy: -219.216651 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -65.859 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -691.785624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.785624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.785624 (E_RNA) where: Base-Base interactions energy: -493.403 where: short stacking energy: -208.092 Base-Backbone interact. energy: -0.464 local terms energy: -197.918169 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -56.050 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -655.517643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.517643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.517643 (E_RNA) where: Base-Base interactions energy: -452.425 where: short stacking energy: -197.435 Base-Backbone interact. energy: -0.231 local terms energy: -202.861349 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -628.311918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.311918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.311918 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -196.331 Base-Backbone interact. energy: -2.419 local terms energy: -180.345179 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -58.865 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -633.862821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.862821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.862821 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -201.372 Base-Backbone interact. energy: -0.903 local terms energy: -187.817709 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -578.590476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590476 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.236 local terms energy: -177.600395 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -546.146872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.146872 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.338 local terms energy: -169.022391 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -31.916 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -482.335462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.335462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.335462 (E_RNA) where: Base-Base interactions energy: -331.789 where: short stacking energy: -144.621 Base-Backbone interact. energy: 0.233 local terms energy: -150.779123 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -327.950602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.950602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.950602 (E_RNA) where: Base-Base interactions energy: -222.914 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.341 local terms energy: -104.695560 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -3.322 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -255.575626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.575626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.575626 (E_RNA) where: Base-Base interactions energy: -137.097 where: short stacking energy: -76.463 Base-Backbone interact. energy: 0.819 local terms energy: -119.297761 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -5.794 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -714.093564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.093564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.093564 (E_RNA) where: Base-Base interactions energy: -500.859 where: short stacking energy: -222.951 Base-Backbone interact. energy: -0.061 local terms energy: -213.173719 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -61.169 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: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -675.410575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.410575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.410575 (E_RNA) where: Base-Base interactions energy: -483.936 where: short stacking energy: -197.964 Base-Backbone interact. energy: -0.613 local terms energy: -190.861591 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -650.060511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.060511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.060511 (E_RNA) where: Base-Base interactions energy: -449.758 where: short stacking energy: -201.019 Base-Backbone interact. energy: -0.240 local terms energy: -200.062284 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -53.283 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -659.794804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.794804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.794804 (E_RNA) where: Base-Base interactions energy: -480.910 where: short stacking energy: -211.815 Base-Backbone interact. energy: -0.335 local terms energy: -178.549458 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -598.230731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.230731 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -180.843 Base-Backbone interact. energy: -0.654 local terms energy: -180.824110 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -54.642 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: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -574.148591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148591 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -183.230 Base-Backbone interact. energy: -0.359 local terms energy: -174.981197 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -532.466704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.466704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.466704 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -161.402 Base-Backbone interact. energy: -1.114 local terms energy: -172.275795 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -521.194654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.194654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194654 (E_RNA) where: Base-Base interactions energy: -356.363 where: short stacking energy: -150.730 Base-Backbone interact. energy: -1.458 local terms energy: -163.374075 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -299.246971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.246971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.246971 (E_RNA) where: Base-Base interactions energy: -171.992 where: short stacking energy: -82.873 Base-Backbone interact. energy: 0.886 local terms energy: -128.140694 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -254.603365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.603365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.603365 (E_RNA) where: Base-Base interactions energy: -140.210 where: short stacking energy: -75.296 Base-Backbone interact. energy: -1.075 local terms energy: -113.318394 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -0.756 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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -712.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.835418 (E_RNA) where: Base-Base interactions energy: -501.782 where: short stacking energy: -222.130 Base-Backbone interact. energy: -0.502 local terms energy: -210.550947 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -63.092 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -679.726146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.726146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.726146 (E_RNA) where: Base-Base interactions energy: -501.753 where: short stacking energy: -204.574 Base-Backbone interact. energy: -0.410 local terms energy: -177.562686 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -647.122440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.122440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.122440 (E_RNA) where: Base-Base interactions energy: -464.540 where: short stacking energy: -196.137 Base-Backbone interact. energy: -0.893 local terms energy: -181.690235 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -638.052868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.052868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.052868 (E_RNA) where: Base-Base interactions energy: -458.609 where: short stacking energy: -200.075 Base-Backbone interact. energy: -0.446 local terms energy: -178.998253 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -614.375137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.375137 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -197.299 Base-Backbone interact. energy: -0.286 local terms energy: -189.791926 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -561.624738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.624738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624738 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -180.252 Base-Backbone interact. energy: -0.240 local terms energy: -180.505886 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -533.646740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.646740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.646740 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -162.203 Base-Backbone interact. energy: -1.193 local terms energy: -166.762910 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -516.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938195 (E_RNA) where: Base-Base interactions energy: -364.011 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.855 local terms energy: -152.071526 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -296.635133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.635133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.635133 (E_RNA) where: Base-Base interactions energy: -159.055 where: short stacking energy: -83.590 Base-Backbone interact. energy: 0.734 local terms energy: -138.314512 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.507 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -243.358146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.358146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.358146 (E_RNA) where: Base-Base interactions energy: -136.552 where: short stacking energy: -81.879 Base-Backbone interact. energy: 1.296 local terms energy: -108.102411 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -714.845001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.845001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.845001 (E_RNA) where: Base-Base interactions energy: -498.226 where: short stacking energy: -223.511 Base-Backbone interact. energy: -0.016 local terms energy: -216.602888 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -64.955 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -685.473155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.473155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.473155 (E_RNA) where: Base-Base interactions energy: -484.730 where: short stacking energy: -197.633 Base-Backbone interact. energy: -1.925 local terms energy: -198.818304 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -52.702 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: 271 Temperature: 1.000000 Total energy: -651.378862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.378862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.378862 (E_RNA) where: Base-Base interactions energy: -451.171 where: short stacking energy: -193.297 Base-Backbone interact. energy: -0.188 local terms energy: -200.019010 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -640.886218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.886218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.886218 (E_RNA) where: Base-Base interactions energy: -461.784 where: short stacking energy: -203.026 Base-Backbone interact. energy: -0.364 local terms energy: -178.737782 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -586.183677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183677 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -176.523 Base-Backbone interact. energy: -0.060 local terms energy: -182.323535 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.091654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.091654 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -163.134 Base-Backbone interact. energy: -1.103 local terms energy: -166.307866 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -538.497905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.497905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497905 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -178.535 Base-Backbone interact. energy: -0.250 local terms energy: -171.093973 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -54.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -429.894768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.894768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.894768 (E_RNA) where: Base-Base interactions energy: -271.407 where: short stacking energy: -125.715 Base-Backbone interact. energy: 0.348 local terms energy: -158.835660 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -25.839 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -296.486086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.486086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.486086 (E_RNA) where: Base-Base interactions energy: -170.182 where: short stacking energy: -95.628 Base-Backbone interact. energy: 0.777 local terms energy: -127.080356 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -18.666 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -246.377059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.377059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.377059 (E_RNA) where: Base-Base interactions energy: -115.979 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.367 local terms energy: -130.030822 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -703.052866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.052866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.052866 (E_RNA) where: Base-Base interactions energy: -490.446 where: short stacking energy: -213.057 Base-Backbone interact. energy: -0.133 local terms energy: -212.473904 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -61.585 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -675.025604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.025604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.025604 (E_RNA) where: Base-Base interactions energy: -484.059 where: short stacking energy: -199.647 Base-Backbone interact. energy: -0.166 local terms energy: -190.800603 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -47.454 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -650.504600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.504600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.504600 (E_RNA) where: Base-Base interactions energy: -454.592 where: short stacking energy: -189.653 Base-Backbone interact. energy: -0.238 local terms energy: -195.674520 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -627.392489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.392489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.392489 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -182.377 Base-Backbone interact. energy: -1.455 local terms energy: -182.657499 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -560.414542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.414542 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -174.674 Base-Backbone interact. energy: 0.728 local terms energy: -175.202812 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -574.723575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.723575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723575 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -177.996 Base-Backbone interact. energy: 0.505 local terms energy: -183.901175 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -519.438035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.438035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.438035 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.511 local terms energy: -153.579090 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -23.879 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -380.884518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.884518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.884518 (E_RNA) where: Base-Base interactions energy: -243.748 where: short stacking energy: -116.647 Base-Backbone interact. energy: -1.117 local terms energy: -136.018784 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -263.358397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.358397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.358397 (E_RNA) where: Base-Base interactions energy: -140.122 where: short stacking energy: -75.738 Base-Backbone interact. energy: 5.265 local terms energy: -128.501421 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -251.369159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.369159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.369159 (E_RNA) where: Base-Base interactions energy: -147.366 where: short stacking energy: -89.278 Base-Backbone interact. energy: 1.881 local terms energy: -105.884057 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -708.179209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.179209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.179209 (E_RNA) where: Base-Base interactions energy: -495.985 where: short stacking energy: -217.182 Base-Backbone interact. energy: -0.088 local terms energy: -212.105459 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -668.735810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.735810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.735810 (E_RNA) where: Base-Base interactions energy: -482.581 where: short stacking energy: -193.530 Base-Backbone interact. energy: -0.057 local terms energy: -186.097774 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -650.809609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.809609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.809609 (E_RNA) where: Base-Base interactions energy: -454.714 where: short stacking energy: -196.370 Base-Backbone interact. energy: -0.457 local terms energy: -195.637925 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -614.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.145633 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -194.603 Base-Backbone interact. energy: -0.725 local terms energy: -179.457995 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -598.241252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.241252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241252 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -191.995 Base-Backbone interact. energy: -1.088 local terms energy: -173.308480 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -572.881941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881941 (E_RNA) where: Base-Base interactions energy: -389.819 where: short stacking energy: -173.541 Base-Backbone interact. energy: -1.090 local terms energy: -181.973126 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -47.931 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -525.273913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.273913 (E_RNA) where: Base-Base interactions energy: -349.215 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.106 local terms energy: -175.953154 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -352.806010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.806010 (E_RNA) where: Base-Base interactions energy: -222.328 where: short stacking energy: -90.182 Base-Backbone interact. energy: -1.136 local terms energy: -129.342951 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -12.835 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -392.808242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.808242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.808242 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -107.028 Base-Backbone interact. energy: -1.856 local terms energy: -126.448577 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -243.479152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.479152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.479152 (E_RNA) where: Base-Base interactions energy: -140.436 where: short stacking energy: -75.641 Base-Backbone interact. energy: 1.192 local terms energy: -104.235232 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -714.793927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.793927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.793927 (E_RNA) where: Base-Base interactions energy: -507.243 where: short stacking energy: -216.808 Base-Backbone interact. energy: -0.148 local terms energy: -207.402666 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -64.618 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -670.337012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.337012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.337012 (E_RNA) where: Base-Base interactions energy: -474.768 where: short stacking energy: -202.450 Base-Backbone interact. energy: -0.091 local terms energy: -195.477774 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -659.491762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.491762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.491762 (E_RNA) where: Base-Base interactions energy: -461.687 where: short stacking energy: -195.850 Base-Backbone interact. energy: -1.000 local terms energy: -196.804875 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -597.906542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906542 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -173.641 Base-Backbone interact. energy: -1.853 local terms energy: -183.323999 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -44.485 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -585.947059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947059 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -177.981 Base-Backbone interact. energy: -0.793 local terms energy: -173.433578 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -560.513829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.513829 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -170.635 Base-Backbone interact. energy: 0.997 local terms energy: -175.131670 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -517.943973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.943973 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -173.280 Base-Backbone interact. energy: 0.779 local terms energy: -152.134370 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -45.625 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -336.663326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.663326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.663326 (E_RNA) where: Base-Base interactions energy: -191.388 where: short stacking energy: -97.485 Base-Backbone interact. energy: -2.415 local terms energy: -142.860460 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -414.508093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.508093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.508093 (E_RNA) where: Base-Base interactions energy: -263.989 where: short stacking energy: -119.536 Base-Backbone interact. energy: -1.635 local terms energy: -148.884506 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -236.335895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.335895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.335895 (E_RNA) where: Base-Base interactions energy: -139.185 where: short stacking energy: -81.759 Base-Backbone interact. energy: 3.671 local terms energy: -100.821633 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -705.442337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.442337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.442337 (E_RNA) where: Base-Base interactions energy: -491.198 where: short stacking energy: -217.207 Base-Backbone interact. energy: -0.401 local terms energy: -213.843403 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -670.977053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.977053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.977053 (E_RNA) where: Base-Base interactions energy: -465.868 where: short stacking energy: -196.760 Base-Backbone interact. energy: -0.419 local terms energy: -204.689683 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -653.891723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.891723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.891723 (E_RNA) where: Base-Base interactions energy: -454.359 where: short stacking energy: -201.077 Base-Backbone interact. energy: -1.170 local terms energy: -198.362450 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.860 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: 275 Temperature: 1.050000 Total energy: -602.637390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637390 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -178.918 Base-Backbone interact. energy: 2.318 local terms energy: -184.784945 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -44.235 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -584.994171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994171 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -175.892 Base-Backbone interact. energy: -1.340 local terms energy: -172.972737 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -45.686 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -584.432609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432609 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -183.768 Base-Backbone interact. energy: -0.164 local terms energy: -174.282045 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -543.504027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504027 (E_RNA) where: Base-Base interactions energy: -378.327 where: short stacking energy: -154.372 Base-Backbone interact. energy: 1.887 local terms energy: -167.063224 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -39.737 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -476.375309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.375309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.375309 (E_RNA) where: Base-Base interactions energy: -331.884 where: short stacking energy: -137.755 Base-Backbone interact. energy: 0.326 local terms energy: -144.817590 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -313.349666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.349666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.349666 (E_RNA) where: Base-Base interactions energy: -189.146 where: short stacking energy: -100.449 Base-Backbone interact. energy: -0.096 local terms energy: -124.107306 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -240.682110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.682110 (E_RNA) where: Base-Base interactions energy: -126.922 where: short stacking energy: -81.746 Base-Backbone interact. energy: 5.342 local terms energy: -119.101698 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -8.482 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -688.290809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.290809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.290809 (E_RNA) where: Base-Base interactions energy: -472.691 where: short stacking energy: -194.124 Base-Backbone interact. energy: -0.821 local terms energy: -214.779053 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -58.776 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: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -683.900825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.900825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.900825 (E_RNA) where: Base-Base interactions energy: -499.785 where: short stacking energy: -207.658 Base-Backbone interact. energy: -0.938 local terms energy: -183.178246 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -640.114692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.114692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.114692 (E_RNA) where: Base-Base interactions energy: -454.550 where: short stacking energy: -199.134 Base-Backbone interact. energy: 2.876 local terms energy: -188.440721 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -49.833 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.367293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367293 (E_RNA) where: Base-Base interactions energy: -414.243 where: short stacking energy: -173.166 Base-Backbone interact. energy: 2.274 local terms energy: -179.398331 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -580.370605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370605 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -178.972 Base-Backbone interact. energy: -1.382 local terms energy: -178.929314 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -561.612212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612212 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -177.298 Base-Backbone interact. energy: 0.349 local terms energy: -172.335382 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -573.929258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929258 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -178.600 Base-Backbone interact. energy: -1.055 local terms energy: -170.410049 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -481.307974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.307974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307974 (E_RNA) where: Base-Base interactions energy: -331.808 where: short stacking energy: -137.521 Base-Backbone interact. energy: -1.371 local terms energy: -148.128215 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -42.092 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -316.550732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.550732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.550732 (E_RNA) where: Base-Base interactions energy: -191.211 where: short stacking energy: -107.904 Base-Backbone interact. energy: -0.028 local terms energy: -125.312136 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -11.766 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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -253.804655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.804655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.804655 (E_RNA) where: Base-Base interactions energy: -126.535 where: short stacking energy: -78.841 Base-Backbone interact. energy: -0.384 local terms energy: -126.885841 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -706.904041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.904041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.904041 (E_RNA) where: Base-Base interactions energy: -502.118 where: short stacking energy: -225.979 Base-Backbone interact. energy: -0.366 local terms energy: -204.420106 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -59.597 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -688.040380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.040380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.040380 (E_RNA) where: Base-Base interactions energy: -496.171 where: short stacking energy: -209.841 Base-Backbone interact. energy: -0.685 local terms energy: -191.184061 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -55.707 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -659.254083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.254083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.254083 (E_RNA) where: Base-Base interactions energy: -458.607 where: short stacking energy: -200.606 Base-Backbone interact. energy: -0.069 local terms energy: -200.578411 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -614.184035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.184035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.184035 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -179.326 Base-Backbone interact. energy: -0.661 local terms energy: -177.727018 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -588.162908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162908 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -166.555 Base-Backbone interact. energy: 0.766 local terms energy: -181.883934 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -553.998523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998523 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.389 local terms energy: -168.770349 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -544.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.746115 (E_RNA) where: Base-Base interactions energy: -377.119 where: short stacking energy: -151.943 Base-Backbone interact. energy: -1.549 local terms energy: -166.077643 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -480.019226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.019226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.019226 (E_RNA) where: Base-Base interactions energy: -326.530 where: short stacking energy: -125.934 Base-Backbone interact. energy: 1.120 local terms energy: -154.608508 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -36.455 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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -305.399733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.399733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.399733 (E_RNA) where: Base-Base interactions energy: -179.662 where: short stacking energy: -94.022 Base-Backbone interact. energy: -1.008 local terms energy: -124.729758 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -276.975765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.975765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.975765 (E_RNA) where: Base-Base interactions energy: -165.320 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.412 local terms energy: -111.243823 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -688.513299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.513299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.513299 (E_RNA) where: Base-Base interactions energy: -486.125 where: short stacking energy: -199.319 Base-Backbone interact. energy: -1.609 local terms energy: -200.778943 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -691.041408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.041408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.041408 (E_RNA) where: Base-Base interactions energy: -494.088 where: short stacking energy: -212.648 Base-Backbone interact. energy: -0.252 local terms energy: -196.701050 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -61.535 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -654.164381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.164381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.164381 (E_RNA) where: Base-Base interactions energy: -448.803 where: short stacking energy: -199.996 Base-Backbone interact. energy: -0.078 local terms energy: -205.283216 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -58.758 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -617.788140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.788140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.788140 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -195.600 Base-Backbone interact. energy: 0.080 local terms energy: -187.942955 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -585.831572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831572 (E_RNA) where: Base-Base interactions energy: -405.722 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.569 local terms energy: -179.540385 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -43.729 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.991699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991699 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -175.236 Base-Backbone interact. energy: 3.596 local terms energy: -171.093180 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -50.188 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: 278 Temperature: 1.200000 Total energy: -576.903205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.903205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903205 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.980 local terms energy: -164.264014 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -46.792 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -460.393509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.393509 (E_RNA) where: Base-Base interactions energy: -319.785 where: short stacking energy: -120.202 Base-Backbone interact. energy: -0.461 local terms energy: -140.147241 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -266.602217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.602217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.602217 (E_RNA) where: Base-Base interactions energy: -144.414 where: short stacking energy: -83.639 Base-Backbone interact. energy: 0.619 local terms energy: -122.807048 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -264.587682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.587682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.587682 (E_RNA) where: Base-Base interactions energy: -158.208 where: short stacking energy: -77.843 Base-Backbone interact. energy: -0.574 local terms energy: -105.805895 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -0.892 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -682.078532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.078532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.078532 (E_RNA) where: Base-Base interactions energy: -497.414 where: short stacking energy: -207.138 Base-Backbone interact. energy: -1.939 local terms energy: -182.724819 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -688.416615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.416615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.416615 (E_RNA) where: Base-Base interactions energy: -474.630 where: short stacking energy: -214.503 Base-Backbone interact. energy: -0.622 local terms energy: -213.164615 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -656.912425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.912425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.912425 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -195.638 Base-Backbone interact. energy: -0.570 local terms energy: -207.208214 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -620.892979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.892979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.892979 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -191.310 Base-Backbone interact. energy: -1.087 local terms energy: -178.401073 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -51.956 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: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -608.963899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.963899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.963899 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -182.850 Base-Backbone interact. energy: -0.503 local terms energy: -191.990372 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -578.450576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450576 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -190.287 Base-Backbone interact. energy: 0.195 local terms energy: -168.247508 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -559.505502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505502 (E_RNA) where: Base-Base interactions energy: -385.679 where: short stacking energy: -157.334 Base-Backbone interact. energy: -1.383 local terms energy: -172.443678 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -426.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.611270 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -132.507 Base-Backbone interact. energy: 0.159 local terms energy: -138.594639 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -275.275876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.275876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.275876 (E_RNA) where: Base-Base interactions energy: -142.194 where: short stacking energy: -86.749 Base-Backbone interact. energy: 0.415 local terms energy: -133.497248 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -250.046171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.046171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.046171 (E_RNA) where: Base-Base interactions energy: -133.788 where: short stacking energy: -82.885 Base-Backbone interact. energy: 0.517 local terms energy: -116.775029 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -14.318 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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -688.061544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.061544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.061544 (E_RNA) where: Base-Base interactions energy: -490.895 where: short stacking energy: -199.786 Base-Backbone interact. energy: -0.489 local terms energy: -196.677951 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -682.155123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.155123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.155123 (E_RNA) where: Base-Base interactions energy: -469.659 where: short stacking energy: -209.012 Base-Backbone interact. energy: -0.418 local terms energy: -212.078425 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -645.030158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.030158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.030158 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -200.263 Base-Backbone interact. energy: -1.174 local terms energy: -203.784618 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -608.272918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272918 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -177.436 Base-Backbone interact. energy: -0.596 local terms energy: -174.389647 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -613.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.976699 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -185.022 Base-Backbone interact. energy: -1.356 local terms energy: -191.795421 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -50.966 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: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -564.653956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653956 (E_RNA) where: Base-Base interactions energy: -388.422 where: short stacking energy: -186.475 Base-Backbone interact. energy: -0.442 local terms energy: -175.790112 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -535.788499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788499 (E_RNA) where: Base-Base interactions energy: -370.167 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.341 local terms energy: -165.280461 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -41.908 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -454.184513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.184513 (E_RNA) where: Base-Base interactions energy: -301.406 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.906 local terms energy: -151.872383 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -291.132180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.132180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.132180 (E_RNA) where: Base-Base interactions energy: -173.824 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.284 local terms energy: -117.024062 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -3.452 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -249.402161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.402161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.402161 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -72.885 Base-Backbone interact. energy: -0.746 local terms energy: -128.759727 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -11.143 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -690.986903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.986903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.986903 (E_RNA) where: Base-Base interactions energy: -497.416 where: short stacking energy: -205.773 Base-Backbone interact. energy: -0.467 local terms energy: -193.103532 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -57.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -687.002212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.002212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.002212 (E_RNA) where: Base-Base interactions energy: -472.902 where: short stacking energy: -204.112 Base-Backbone interact. energy: -0.378 local terms energy: -213.722333 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -654.520158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.520158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.520158 (E_RNA) where: Base-Base interactions energy: -452.254 where: short stacking energy: -205.813 Base-Backbone interact. energy: -1.926 local terms energy: -200.340124 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -62.811 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: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -606.546737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.546737 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -182.739 Base-Backbone interact. energy: -1.454 local terms energy: -183.531564 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -612.273937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.273937 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -188.680 Base-Backbone interact. energy: -0.463 local terms energy: -190.066374 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -579.088302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088302 (E_RNA) where: Base-Base interactions energy: -406.348 where: short stacking energy: -186.152 Base-Backbone interact. energy: 0.871 local terms energy: -173.611904 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.908990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908990 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -169.295 Base-Backbone interact. energy: 0.213 local terms energy: -167.653741 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -46.684 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -458.247829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.247829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.247829 (E_RNA) where: Base-Base interactions energy: -314.627 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.952 local terms energy: -142.668769 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -234.411396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.411396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.411396 (E_RNA) where: Base-Base interactions energy: -109.881 where: short stacking energy: -58.422 Base-Backbone interact. energy: 0.167 local terms energy: -124.697181 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -8.588 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -255.065737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.065737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.065737 (E_RNA) where: Base-Base interactions energy: -137.863 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.629 local terms energy: -116.573374 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -689.553351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.553351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.553351 (E_RNA) where: Base-Base interactions energy: -489.908 where: short stacking energy: -202.070 Base-Backbone interact. energy: -2.849 local terms energy: -196.796863 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -676.816116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.816116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.816116 (E_RNA) where: Base-Base interactions energy: -462.812 where: short stacking energy: -215.357 Base-Backbone interact. energy: -1.042 local terms energy: -212.962361 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -64.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -655.244872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.244872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.244872 (E_RNA) where: Base-Base interactions energy: -451.697 where: short stacking energy: -202.705 Base-Backbone interact. energy: 0.811 local terms energy: -204.358390 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -637.065905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.065905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.065905 (E_RNA) where: Base-Base interactions energy: -443.266 where: short stacking energy: -188.530 Base-Backbone interact. energy: -1.248 local terms energy: -192.551975 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.450 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -619.166916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.166916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.166916 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -190.672 Base-Backbone interact. energy: 0.769 local terms energy: -198.148603 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -598.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516630 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -183.831 Base-Backbone interact. energy: -0.707 local terms energy: -180.497272 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -53.865 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -600.321966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321966 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -193.499 Base-Backbone interact. energy: -0.362 local terms energy: -178.976610 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.509 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -480.071990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.071990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.071990 (E_RNA) where: Base-Base interactions energy: -320.310 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.172 local terms energy: -159.590562 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.225 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -267.548560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.548560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.548560 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -94.638 Base-Backbone interact. energy: 0.835 local terms energy: -127.614180 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -9.238 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -261.571515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.571515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.571515 (E_RNA) where: Base-Base interactions energy: -150.924 where: short stacking energy: -74.222 Base-Backbone interact. energy: 0.549 local terms energy: -111.195740 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -679.716689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.716689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.716689 (E_RNA) where: Base-Base interactions energy: -479.981 where: short stacking energy: -199.767 Base-Backbone interact. energy: -0.423 local terms energy: -199.312125 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -669.046918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.046918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.046918 (E_RNA) where: Base-Base interactions energy: -454.235 where: short stacking energy: -212.457 Base-Backbone interact. energy: -0.926 local terms energy: -213.885411 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -648.346351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.346351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.346351 (E_RNA) where: Base-Base interactions energy: -458.023 where: short stacking energy: -202.084 Base-Backbone interact. energy: -0.144 local terms energy: -190.179329 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -611.927861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.927861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.927861 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -192.616 Base-Backbone interact. energy: -0.532 local terms energy: -197.275054 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -607.004806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.004806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.004806 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -179.437 Base-Backbone interact. energy: -0.511 local terms energy: -177.684387 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -575.314358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314358 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -180.075 Base-Backbone interact. energy: -0.720 local terms energy: -179.504664 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -594.522140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522140 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -185.601 Base-Backbone interact. energy: -1.519 local terms energy: -179.873215 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -427.798187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.798187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.798187 (E_RNA) where: Base-Base interactions energy: -278.889 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.930 local terms energy: -147.978566 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.855 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -207.793931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.793931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.793931 (E_RNA) where: Base-Base interactions energy: -90.106 where: short stacking energy: -52.897 Base-Backbone interact. energy: -1.067 local terms energy: -116.620597 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -240.883555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.883555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.883555 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -75.372 Base-Backbone interact. energy: -1.348 local terms energy: -121.167603 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.804 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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -686.040154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.040154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.040154 (E_RNA) where: Base-Base interactions energy: -484.030 where: short stacking energy: -205.284 Base-Backbone interact. energy: -0.372 local terms energy: -201.638355 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -670.589738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.589738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.589738 (E_RNA) where: Base-Base interactions energy: -455.559 where: short stacking energy: -213.319 Base-Backbone interact. energy: -0.778 local terms energy: -214.253057 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -60.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -670.480077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.480077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.480077 (E_RNA) where: Base-Base interactions energy: -468.599 where: short stacking energy: -212.498 Base-Backbone interact. energy: -0.031 local terms energy: -201.849633 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -605.042611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.042611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.042611 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -183.658 Base-Backbone interact. energy: 0.372 local terms energy: -185.454269 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.199 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: 284 Temperature: 1.100000 Total energy: -599.914295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914295 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -185.765 Base-Backbone interact. energy: -1.009 local terms energy: -180.733259 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -600.953983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953983 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.596 local terms energy: -192.632422 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -576.247477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.247477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247477 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -176.118 Base-Backbone interact. energy: 0.805 local terms energy: -167.773975 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -386.391028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.391028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.391028 (E_RNA) where: Base-Base interactions energy: -245.942 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.297 local terms energy: -140.151940 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -20.862 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -273.054375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.054375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.054375 (E_RNA) where: Base-Base interactions energy: -166.247 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.360 local terms energy: -106.447266 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -3.830 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -186.707293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.707293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.707293 (E_RNA) where: Base-Base interactions energy: -83.497 where: short stacking energy: -48.138 Base-Backbone interact. energy: -1.993 local terms energy: -101.217524 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: 9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -697.504947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.504947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.504947 (E_RNA) where: Base-Base interactions energy: -493.707 where: short stacking energy: -199.058 Base-Backbone interact. energy: -0.739 local terms energy: -203.058858 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -55.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -670.534403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.534403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.534403 (E_RNA) where: Base-Base interactions energy: -470.775 where: short stacking energy: -203.211 Base-Backbone interact. energy: -0.203 local terms energy: -199.556212 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -674.886803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.886803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.886803 (E_RNA) where: Base-Base interactions energy: -471.145 where: short stacking energy: -215.560 Base-Backbone interact. energy: -0.728 local terms energy: -203.014275 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -61.720 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -602.785410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.785410 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.193 local terms energy: -181.311450 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -588.154681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.154681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154681 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -199.511 Base-Backbone interact. energy: -0.066 local terms energy: -186.743767 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -56.125 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -603.883553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.883553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883553 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -184.703 Base-Backbone interact. energy: -0.673 local terms energy: -185.201223 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -56.513 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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -565.564173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.564173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564173 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -166.727 Base-Backbone interact. energy: -1.932 local terms energy: -170.752043 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -373.841809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.841809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.841809 (E_RNA) where: Base-Base interactions energy: -234.807 where: short stacking energy: -127.084 Base-Backbone interact. energy: -1.009 local terms energy: -138.025591 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -313.830947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.830947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.830947 (E_RNA) where: Base-Base interactions energy: -176.262 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.076 local terms energy: -137.492861 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -216.114597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.114597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.114597 (E_RNA) where: Base-Base interactions energy: -90.931 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.543 local terms energy: -124.640232 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -672.883739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.883739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.883739 (E_RNA) where: Base-Base interactions energy: -468.498 where: short stacking energy: -199.933 Base-Backbone interact. energy: -0.128 local terms energy: -204.257435 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -59.560 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: 286 Temperature: 0.950000 Total energy: -678.814682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.814682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.814682 (E_RNA) where: Base-Base interactions energy: -490.060 where: short stacking energy: -202.682 Base-Backbone interact. energy: -1.337 local terms energy: -187.417436 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -54.304 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -678.683504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.683504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.683504 (E_RNA) where: Base-Base interactions energy: -464.338 where: short stacking energy: -205.350 Base-Backbone interact. energy: -0.009 local terms energy: -214.336775 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -64.875 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -623.139326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.139326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.139326 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -174.612 Base-Backbone interact. energy: -1.503 local terms energy: -190.047372 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -593.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567915 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -180.457 Base-Backbone interact. energy: 1.243 local terms energy: -191.489856 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -46.894 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -593.168326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.168326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168326 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.656 local terms energy: -175.655456 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -555.049149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.049149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.049149 (E_RNA) where: Base-Base interactions energy: -379.051 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.035 local terms energy: -175.963199 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -357.941017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.941017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.941017 (E_RNA) where: Base-Base interactions energy: -215.844 where: short stacking energy: -96.043 Base-Backbone interact. energy: 1.118 local terms energy: -143.214233 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -299.567768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.567768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.567768 (E_RNA) where: Base-Base interactions energy: -168.387 where: short stacking energy: -91.119 Base-Backbone interact. energy: -1.711 local terms energy: -129.469689 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -222.630733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.630733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.630733 (E_RNA) where: Base-Base interactions energy: -104.898 where: short stacking energy: -62.795 Base-Backbone interact. energy: -1.511 local terms energy: -116.221944 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -676.911073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.911073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.911073 (E_RNA) where: Base-Base interactions energy: -476.737 where: short stacking energy: -196.821 Base-Backbone interact. energy: -1.196 local terms energy: -198.978886 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -673.656788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.656788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.656788 (E_RNA) where: Base-Base interactions energy: -465.031 where: short stacking energy: -206.721 Base-Backbone interact. energy: -2.612 local terms energy: -206.013621 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -681.591521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.591521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.591521 (E_RNA) where: Base-Base interactions energy: -478.534 where: short stacking energy: -199.363 Base-Backbone interact. energy: -0.496 local terms energy: -202.560877 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -58.773 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -627.164079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.164079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.164079 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -185.422 Base-Backbone interact. energy: 0.102 local terms energy: -187.854417 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.341 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -592.532435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.532435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532435 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.702 local terms energy: -198.543678 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -564.866359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.866359 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -164.458 Base-Backbone interact. energy: 0.163 local terms energy: -177.105524 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -28.146 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: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -601.093114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.093114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093114 (E_RNA) where: Base-Base interactions energy: -410.423 where: short stacking energy: -179.003 Base-Backbone interact. energy: -1.020 local terms energy: -189.650314 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -319.848697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.848697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.848697 (E_RNA) where: Base-Base interactions energy: -193.182 where: short stacking energy: -93.668 Base-Backbone interact. energy: 0.695 local terms energy: -127.361984 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -341.300382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.300382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.300382 (E_RNA) where: Base-Base interactions energy: -211.283 where: short stacking energy: -101.434 Base-Backbone interact. energy: -0.927 local terms energy: -129.089986 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -243.218854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.218854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.218854 (E_RNA) where: Base-Base interactions energy: -126.377 where: short stacking energy: -95.626 Base-Backbone interact. energy: 3.017 local terms energy: -119.858556 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -10.602 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -676.957349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.957349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.957349 (E_RNA) where: Base-Base interactions energy: -485.936 where: short stacking energy: -205.258 Base-Backbone interact. energy: -0.787 local terms energy: -190.234302 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -665.336469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.336469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.336469 (E_RNA) where: Base-Base interactions energy: -463.709 where: short stacking energy: -200.150 Base-Backbone interact. energy: -0.814 local terms energy: -200.813063 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -58.128 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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -659.327121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.327121 (E_RNA) where: Base-Base interactions energy: -480.489 where: short stacking energy: -201.678 Base-Backbone interact. energy: -0.384 local terms energy: -178.454410 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -51.705 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -619.736974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.736974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.736974 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -183.284 Base-Backbone interact. energy: -0.178 local terms energy: -180.564471 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -49.640 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: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -613.076904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.076904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.076904 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -196.218 Base-Backbone interact. energy: -0.572 local terms energy: -181.659631 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -56.186 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -551.866841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.866841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.866841 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.273 local terms energy: -161.321234 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -574.557590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.557590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557590 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -169.596 Base-Backbone interact. energy: -1.033 local terms energy: -174.102780 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -340.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.362441 (E_RNA) where: Base-Base interactions energy: -209.779 where: short stacking energy: -118.922 Base-Backbone interact. energy: 2.629 local terms energy: -133.212203 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -241.160537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.160537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.160537 (E_RNA) where: Base-Base interactions energy: -123.460 where: short stacking energy: -69.000 Base-Backbone interact. energy: 0.542 local terms energy: -118.242907 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -315.252407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.252407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.252407 (E_RNA) where: Base-Base interactions energy: -199.880 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.843 local terms energy: -114.528912 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -687.419917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.419917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.419917 (E_RNA) where: Base-Base interactions energy: -482.440 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.281 local terms energy: -204.698866 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -53.493 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: 289 Temperature: 0.950000 Total energy: -682.138915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.138915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.138915 (E_RNA) where: Base-Base interactions energy: -488.188 where: short stacking energy: -202.927 Base-Backbone interact. energy: 3.653 local terms energy: -197.604529 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -677.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.046797 (E_RNA) where: Base-Base interactions energy: -472.782 where: short stacking energy: -203.143 Base-Backbone interact. energy: -0.743 local terms energy: -203.521979 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -618.062721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.062721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.062721 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -190.868 Base-Backbone interact. energy: -0.081 local terms energy: -191.334923 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -607.290266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290266 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -195.301 Base-Backbone interact. energy: -0.519 local terms energy: -192.867248 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -55.448 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -621.245613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.245613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.245613 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -192.305 Base-Backbone interact. energy: -0.546 local terms energy: -180.934649 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -537.522477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.522477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.522477 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -156.322 Base-Backbone interact. energy: -1.531 local terms energy: -152.974119 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -16.406 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -325.832255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.832255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.832255 (E_RNA) where: Base-Base interactions energy: -180.154 where: short stacking energy: -109.713 Base-Backbone interact. energy: -0.250 local terms energy: -145.428046 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -193.207631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.207631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.207631 (E_RNA) where: Base-Base interactions energy: -68.004 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.569 local terms energy: -124.634911 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -4.868 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: 289 Temperature: 1.350000 Total energy: -310.254102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.254102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.254102 (E_RNA) where: Base-Base interactions energy: -181.189 where: short stacking energy: -86.706 Base-Backbone interact. energy: -1.321 local terms energy: -127.744201 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -19.787 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -676.231475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.231475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.231475 (E_RNA) where: Base-Base interactions energy: -476.171 where: short stacking energy: -197.482 Base-Backbone interact. energy: -1.196 local terms energy: -198.864465 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -659.907407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.907407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.907407 (E_RNA) where: Base-Base interactions energy: -463.137 where: short stacking energy: -199.291 Base-Backbone interact. energy: -0.010 local terms energy: -196.760811 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -666.203675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.203675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.203675 (E_RNA) where: Base-Base interactions energy: -459.342 where: short stacking energy: -205.624 Base-Backbone interact. energy: -0.195 local terms energy: -206.666038 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -621.687276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.687276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.687276 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -176.579 Base-Backbone interact. energy: -0.180 local terms energy: -182.412558 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.612 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -630.661936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.661936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.661936 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -188.405 Base-Backbone interact. energy: -0.523 local terms energy: -205.580180 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -580.118057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118057 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -195.874 Base-Backbone interact. energy: -0.872 local terms energy: -168.626336 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -55.253 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -528.778155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.778155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778155 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.367 local terms energy: -155.308896 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -21.696 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -382.569431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.569431 (E_RNA) where: Base-Base interactions energy: -251.525 where: short stacking energy: -114.245 Base-Backbone interact. energy: -1.456 local terms energy: -129.587921 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -277.940761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.940761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.940761 (E_RNA) where: Base-Base interactions energy: -157.416 where: short stacking energy: -90.252 Base-Backbone interact. energy: 1.274 local terms energy: -121.799399 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -228.769292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.769292 (E_RNA) where: Base-Base interactions energy: -105.420 where: short stacking energy: -52.575 Base-Backbone interact. energy: -0.318 local terms energy: -123.032009 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: 4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -689.984027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.984027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.984027 (E_RNA) where: Base-Base interactions energy: -489.564 where: short stacking energy: -198.332 Base-Backbone interact. energy: -1.485 local terms energy: -198.934488 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -684.315465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.315465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.315465 (E_RNA) where: Base-Base interactions energy: -471.118 where: short stacking energy: -212.776 Base-Backbone interact. energy: -0.207 local terms energy: -212.990441 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -662.271545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.271545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.271545 (E_RNA) where: Base-Base interactions energy: -466.096 where: short stacking energy: -199.079 Base-Backbone interact. energy: -0.041 local terms energy: -196.134968 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -634.143678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.143678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.143678 (E_RNA) where: Base-Base interactions energy: -449.654 where: short stacking energy: -192.840 Base-Backbone interact. energy: -0.236 local terms energy: -184.252964 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.837 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -628.853452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.853452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.853452 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -192.824 Base-Backbone interact. energy: -0.317 local terms energy: -199.725527 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -55.214 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -579.064226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064226 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -178.486 Base-Backbone interact. energy: -1.186 local terms energy: -184.453763 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -571.086619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.086619 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.266 local terms energy: -163.083204 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -399.170843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.170843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.170843 (E_RNA) where: Base-Base interactions energy: -272.147 where: short stacking energy: -112.862 Base-Backbone interact. energy: 0.004 local terms energy: -127.028183 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -289.387584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.387584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.387584 (E_RNA) where: Base-Base interactions energy: -147.073 where: short stacking energy: -82.496 Base-Backbone interact. energy: 0.924 local terms energy: -143.238400 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -241.539239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.539239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.539239 (E_RNA) where: Base-Base interactions energy: -131.904 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.488 local terms energy: -109.147187 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: 2.285 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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -689.751109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.751109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.751109 (E_RNA) where: Base-Base interactions energy: -484.323 where: short stacking energy: -194.903 Base-Backbone interact. energy: -0.598 local terms energy: -204.830483 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -54.069 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -683.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.562765 (E_RNA) where: Base-Base interactions energy: -466.168 where: short stacking energy: -213.475 Base-Backbone interact. energy: -1.215 local terms energy: -216.179934 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -59.745 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -648.221947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.221947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.221947 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -210.276 Base-Backbone interact. energy: -1.302 local terms energy: -199.395681 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -644.157586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.157586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.157586 (E_RNA) where: Base-Base interactions energy: -467.957 where: short stacking energy: -209.353 Base-Backbone interact. energy: 0.260 local terms energy: -176.460625 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -57.002 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: 292 Temperature: 1.100000 Total energy: -612.284217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284217 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -190.491 Base-Backbone interact. energy: -0.207 local terms energy: -186.440438 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -569.702214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702214 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.611 local terms energy: -187.260829 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -552.598259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.598259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.598259 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.471 local terms energy: -165.655672 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -19.266 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -433.010944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.010944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.010944 (E_RNA) where: Base-Base interactions energy: -297.371 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.393 local terms energy: -135.246622 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -27.484 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -258.485139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.485139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.485139 (E_RNA) where: Base-Base interactions energy: -137.760 where: short stacking energy: -106.741 Base-Backbone interact. energy: 0.145 local terms energy: -120.870272 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -252.026704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.026704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.026704 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -73.801 Base-Backbone interact. energy: 0.160 local terms energy: -103.870899 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -697.101105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.101105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.101105 (E_RNA) where: Base-Base interactions energy: -493.859 where: short stacking energy: -205.402 Base-Backbone interact. energy: -0.949 local terms energy: -202.293073 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -59.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -645.019491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.019491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.019491 (E_RNA) where: Base-Base interactions energy: -448.804 where: short stacking energy: -201.102 Base-Backbone interact. energy: -0.704 local terms energy: -195.511061 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -673.341548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.341548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.341548 (E_RNA) where: Base-Base interactions energy: -466.355 where: short stacking energy: -214.937 Base-Backbone interact. energy: -0.645 local terms energy: -206.341780 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -66.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -644.566768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.566768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.566768 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -195.401 Base-Backbone interact. energy: 1.243 local terms energy: -200.606812 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -57.178 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -615.430720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.430720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.430720 (E_RNA) where: Base-Base interactions energy: -438.668 where: short stacking energy: -190.243 Base-Backbone interact. energy: -1.440 local terms energy: -175.322882 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -52.272 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -582.447224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447224 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -178.844 Base-Backbone interact. energy: -1.213 local terms energy: -179.341552 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -576.285198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285198 (E_RNA) where: Base-Base interactions energy: -416.140 where: short stacking energy: -167.142 Base-Backbone interact. energy: 3.274 local terms energy: -163.419192 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -451.435170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.435170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.435170 (E_RNA) where: Base-Base interactions energy: -302.861 where: short stacking energy: -137.205 Base-Backbone interact. energy: 0.421 local terms energy: -148.995193 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -251.192385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.192385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.192385 (E_RNA) where: Base-Base interactions energy: -123.259 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.925 local terms energy: -127.008562 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -239.407143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.407143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.407143 (E_RNA) where: Base-Base interactions energy: -130.075 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.836 local terms energy: -108.495831 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -7.394 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: 294 Temperature: 0.900000 Total energy: -683.993619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.993619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.993619 (E_RNA) where: Base-Base interactions energy: -494.505 where: short stacking energy: -198.612 Base-Backbone interact. energy: -2.259 local terms energy: -187.229518 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -655.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.386155 (E_RNA) where: Base-Base interactions energy: -452.998 where: short stacking energy: -197.915 Base-Backbone interact. energy: -0.197 local terms energy: -202.191053 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -664.668066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.668066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.668066 (E_RNA) where: Base-Base interactions energy: -474.579 where: short stacking energy: -212.423 Base-Backbone interact. energy: -1.151 local terms energy: -188.938868 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -639.441432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.441432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.441432 (E_RNA) where: Base-Base interactions energy: -453.751 where: short stacking energy: -187.137 Base-Backbone interact. energy: -0.206 local terms energy: -185.485071 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -55.726 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: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -602.407021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.407021 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -184.997 Base-Backbone interact. energy: -0.625 local terms energy: -183.878714 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -582.754858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754858 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.561 local terms energy: -183.117272 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -596.998835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998835 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -172.816 Base-Backbone interact. energy: -1.274 local terms energy: -173.887634 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -519.833020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.833020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833020 (E_RNA) where: Base-Base interactions energy: -352.228 where: short stacking energy: -165.076 Base-Backbone interact. energy: -2.114 local terms energy: -165.490311 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -255.515129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.515129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.515129 (E_RNA) where: Base-Base interactions energy: -146.705 where: short stacking energy: -75.424 Base-Backbone interact. energy: -1.125 local terms energy: -107.684574 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -274.048507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.048507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.048507 (E_RNA) where: Base-Base interactions energy: -145.870 where: short stacking energy: -68.748 Base-Backbone interact. energy: -0.009 local terms energy: -128.170146 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -681.975359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.975359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.975359 (E_RNA) where: Base-Base interactions energy: -480.235 where: short stacking energy: -199.742 Base-Backbone interact. energy: -2.337 local terms energy: -199.403622 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -688.803416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.803416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.803416 (E_RNA) where: Base-Base interactions energy: -483.841 where: short stacking energy: -214.372 Base-Backbone interact. energy: -1.141 local terms energy: -203.821438 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -637.181409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.181409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.181409 (E_RNA) where: Base-Base interactions energy: -448.196 where: short stacking energy: -208.886 Base-Backbone interact. energy: -0.135 local terms energy: -188.850113 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -646.119170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.119170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.119170 (E_RNA) where: Base-Base interactions energy: -448.464 where: short stacking energy: -203.411 Base-Backbone interact. energy: -0.976 local terms energy: -196.679713 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -618.870676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.870676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.870676 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -201.143 Base-Backbone interact. energy: -0.247 local terms energy: -183.984665 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.963 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: 295 Temperature: 1.150000 Total energy: -610.235823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235823 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -182.629 Base-Backbone interact. energy: -2.203 local terms energy: -186.380683 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -536.152748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.152748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152748 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -160.889 Base-Backbone interact. energy: -1.728 local terms energy: -163.041029 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -497.665276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.665276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.665276 (E_RNA) where: Base-Base interactions energy: -350.170 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.387 local terms energy: -147.108443 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -30.099 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -327.550751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.550751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.550751 (E_RNA) where: Base-Base interactions energy: -195.238 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.780 local terms energy: -131.533428 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -223.463112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.463112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.463112 (E_RNA) where: Base-Base interactions energy: -107.925 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.626 local terms energy: -114.912404 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -6.787 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -708.133731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.133731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.133731 (E_RNA) where: Base-Base interactions energy: -485.852 where: short stacking energy: -214.531 Base-Backbone interact. energy: -1.849 local terms energy: -220.433178 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -671.465981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.465981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.465981 (E_RNA) where: Base-Base interactions energy: -470.499 where: short stacking energy: -199.809 Base-Backbone interact. energy: -1.357 local terms energy: -199.609983 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -55.127 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -635.470683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.470683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.470683 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -198.399 Base-Backbone interact. energy: -0.638 local terms energy: -193.945052 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -55.246 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -654.132634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.132634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.132634 (E_RNA) where: Base-Base interactions energy: -450.317 where: short stacking energy: -196.957 Base-Backbone interact. energy: -0.340 local terms energy: -203.475841 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -60.521 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -613.514434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.514434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.514434 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -189.764 Base-Backbone interact. energy: -1.713 local terms energy: -175.176634 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -609.791953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.791953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.791953 (E_RNA) where: Base-Base interactions energy: -450.329 where: short stacking energy: -175.410 Base-Backbone interact. energy: -1.052 local terms energy: -158.410400 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -43.090 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -530.736201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.736201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.736201 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.238 local terms energy: -174.065011 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -503.115751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.115751 (E_RNA) where: Base-Base interactions energy: -331.457 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.717 local terms energy: -170.941854 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -337.606848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.606848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.606848 (E_RNA) where: Base-Base interactions energy: -198.434 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.769 local terms energy: -138.403232 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -185.029156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.029156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.029156 (E_RNA) where: Base-Base interactions energy: -81.291 where: short stacking energy: -57.043 Base-Backbone interact. energy: -2.140 local terms energy: -101.598209 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -697.277499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.277499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.277499 (E_RNA) where: Base-Base interactions energy: -478.658 where: short stacking energy: -223.137 Base-Backbone interact. energy: -0.761 local terms energy: -217.858737 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -673.138518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.138518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.138518 (E_RNA) where: Base-Base interactions energy: -484.238 where: short stacking energy: -203.036 Base-Backbone interact. energy: -1.823 local terms energy: -187.077400 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -644.054356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.054356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.054356 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -194.384 Base-Backbone interact. energy: -0.050 local terms energy: -199.028587 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -652.049735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.049735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.049735 (E_RNA) where: Base-Base interactions energy: -458.575 where: short stacking energy: -193.029 Base-Backbone interact. energy: -1.094 local terms energy: -192.380829 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -610.580476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.580476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580476 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -182.302 Base-Backbone interact. energy: -0.174 local terms energy: -189.507901 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -552.991861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.991861 (E_RNA) where: Base-Base interactions energy: -358.622 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.951 local terms energy: -193.418814 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -591.593705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593705 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -179.574 Base-Backbone interact. energy: -0.526 local terms energy: -166.782580 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -448.806078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.806078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.806078 (E_RNA) where: Base-Base interactions energy: -310.332 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.344 local terms energy: -138.129631 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -361.129202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.129202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.129202 (E_RNA) where: Base-Base interactions energy: -226.032 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.472 local terms energy: -134.624694 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -199.257656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.257656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.257656 (E_RNA) where: Base-Base interactions energy: -84.948 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.896 local terms energy: -113.414096 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.023 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -703.353230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.353230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.353230 (E_RNA) where: Base-Base interactions energy: -499.301 where: short stacking energy: -210.452 Base-Backbone interact. energy: -0.632 local terms energy: -203.419971 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -58.236 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -691.485398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.485398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.485398 (E_RNA) where: Base-Base interactions energy: -473.518 where: short stacking energy: -212.280 Base-Backbone interact. energy: -0.740 local terms energy: -217.227508 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -66.392 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -643.995684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.995684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.995684 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -199.922 Base-Backbone interact. energy: -0.063 local terms energy: -195.606337 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -61.962 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -640.861511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.861511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.861511 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -211.262 Base-Backbone interact. energy: -1.861 local terms energy: -191.414927 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -599.716448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716448 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -192.073 Base-Backbone interact. energy: -1.653 local terms energy: -186.753291 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -550.658991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658991 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.478 local terms energy: -165.908628 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -585.717726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717726 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.879 local terms energy: -164.462312 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -464.587149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.587149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.587149 (E_RNA) where: Base-Base interactions energy: -303.791 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.194 local terms energy: -160.602281 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -304.734642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.734642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.734642 (E_RNA) where: Base-Base interactions energy: -181.807 where: short stacking energy: -94.520 Base-Backbone interact. energy: 0.011 local terms energy: -122.938229 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -10.830 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -179.491363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.491363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.491363 (E_RNA) where: Base-Base interactions energy: -68.935 where: short stacking energy: -57.143 Base-Backbone interact. energy: 0.511 local terms energy: -111.067656 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -2.824 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: 299 Temperature: 0.900000 Total energy: -686.669340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.669340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.669340 (E_RNA) where: Base-Base interactions energy: -486.131 where: short stacking energy: -201.543 Base-Backbone interact. energy: -1.190 local terms energy: -199.347805 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -691.006021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.006021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.006021 (E_RNA) where: Base-Base interactions energy: -479.392 where: short stacking energy: -209.001 Base-Backbone interact. energy: -0.966 local terms energy: -210.648539 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -64.909 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -656.149629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.149629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.149629 (E_RNA) where: Base-Base interactions energy: -458.624 where: short stacking energy: -203.269 Base-Backbone interact. energy: -0.757 local terms energy: -196.769300 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -643.510253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.510253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.510253 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -202.632 Base-Backbone interact. energy: -2.712 local terms energy: -200.086205 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -60.310 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -585.368681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368681 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -175.256 Base-Backbone interact. energy: -1.886 local terms energy: -166.904170 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -595.942236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942236 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.520 local terms energy: -177.466376 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -44.234 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -549.355266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.355266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.355266 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -170.774 Base-Backbone interact. energy: 0.457 local terms energy: -161.470665 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -467.656832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.656832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.656832 (E_RNA) where: Base-Base interactions energy: -316.698 where: short stacking energy: -135.690 Base-Backbone interact. energy: 0.315 local terms energy: -151.273593 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -300.590113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.590113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.590113 (E_RNA) where: Base-Base interactions energy: -187.357 where: short stacking energy: -108.596 Base-Backbone interact. energy: 0.151 local terms energy: -113.384151 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -178.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.286123 (E_RNA) where: Base-Base interactions energy: -56.308 where: short stacking energy: -39.966 Base-Backbone interact. energy: -0.991 local terms energy: -120.987567 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -706.797273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.797273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.797273 (E_RNA) where: Base-Base interactions energy: -487.296 where: short stacking energy: -216.060 Base-Backbone interact. energy: -1.459 local terms energy: -218.041801 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -65.950 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: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -675.867841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.867841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867841 (E_RNA) where: Base-Base interactions energy: -481.868 where: short stacking energy: -197.468 Base-Backbone interact. energy: -1.333 local terms energy: -192.666463 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -661.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.599196 (E_RNA) where: Base-Base interactions energy: -464.471 where: short stacking energy: -197.403 Base-Backbone interact. energy: -0.387 local terms energy: -196.740399 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -57.909 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -639.319754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.319754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.319754 (E_RNA) where: Base-Base interactions energy: -449.772 where: short stacking energy: -190.729 Base-Backbone interact. energy: -0.926 local terms energy: -188.621716 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -56.465 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: 300 Temperature: 1.100000 Total energy: -615.938923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.938923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.938923 (E_RNA) where: Base-Base interactions energy: -441.616 where: short stacking energy: -188.741 Base-Backbone interact. energy: -0.420 local terms energy: -173.902612 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -606.586779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586779 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -184.157 Base-Backbone interact. energy: 0.377 local terms energy: -182.508657 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -546.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881806 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.598 local terms energy: -163.937535 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -491.611732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.611732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611732 (E_RNA) where: Base-Base interactions energy: -332.922 where: short stacking energy: -158.880 Base-Backbone interact. energy: 0.836 local terms energy: -159.525570 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -299.114326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.114326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.114326 (E_RNA) where: Base-Base interactions energy: -186.579 where: short stacking energy: -103.665 Base-Backbone interact. energy: 0.611 local terms energy: -113.146230 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -178.782572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.782572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.782572 (E_RNA) where: Base-Base interactions energy: -65.629 where: short stacking energy: -60.649 Base-Backbone interact. energy: -0.860 local terms energy: -112.293070 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -4.779 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -709.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.487765 (E_RNA) where: Base-Base interactions energy: -497.513 where: short stacking energy: -218.251 Base-Backbone interact. energy: -0.674 local terms energy: -211.300033 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -672.259941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.259941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.259941 (E_RNA) where: Base-Base interactions energy: -462.838 where: short stacking energy: -201.750 Base-Backbone interact. energy: -0.927 local terms energy: -208.494761 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -663.996362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.996362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.996362 (E_RNA) where: Base-Base interactions energy: -463.677 where: short stacking energy: -184.927 Base-Backbone interact. energy: -0.946 local terms energy: -199.373370 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -637.290606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.290606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.290606 (E_RNA) where: Base-Base interactions energy: -452.639 where: short stacking energy: -183.575 Base-Backbone interact. energy: -2.058 local terms energy: -182.594121 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -626.958918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.958918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.958918 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -196.321 Base-Backbone interact. energy: -0.466 local terms energy: -185.499293 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -575.835062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.835062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.835062 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -168.196 Base-Backbone interact. energy: -1.877 local terms energy: -167.443309 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -542.083352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.083352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.083352 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -159.248 Base-Backbone interact. energy: 0.610 local terms energy: -176.150362 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -478.695269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.695269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.695269 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.650 local terms energy: -159.246219 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -273.409737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.409737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.409737 (E_RNA) where: Base-Base interactions energy: -150.079 where: short stacking energy: -84.164 Base-Backbone interact. energy: 0.797 local terms energy: -124.127558 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -193.422219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.422219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.422219 (E_RNA) where: Base-Base interactions energy: -89.987 where: short stacking energy: -63.888 Base-Backbone interact. energy: -0.274 local terms energy: -103.161342 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: 1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -714.666381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.666381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.666381 (E_RNA) where: Base-Base interactions energy: -506.005 where: short stacking energy: -223.897 Base-Backbone interact. energy: 3.672 local terms energy: -212.332664 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -668.718996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.718996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.718996 (E_RNA) where: Base-Base interactions energy: -461.853 where: short stacking energy: -199.835 Base-Backbone interact. energy: -0.727 local terms energy: -206.139635 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -60.087 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -658.262412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.262412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.262412 (E_RNA) where: Base-Base interactions energy: -467.320 where: short stacking energy: -200.579 Base-Backbone interact. energy: -1.946 local terms energy: -188.995965 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -52.421 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -629.873194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.873194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.873194 (E_RNA) where: Base-Base interactions energy: -448.098 where: short stacking energy: -176.703 Base-Backbone interact. energy: -1.239 local terms energy: -180.536856 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -623.267474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.267474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.267474 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -184.706 Base-Backbone interact. energy: -1.758 local terms energy: -189.998617 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.630 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -588.937449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937449 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -190.975 Base-Backbone interact. energy: -1.455 local terms energy: -174.549300 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -53.531 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: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -527.857486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.857486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.857486 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.049 local terms energy: -163.326613 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -499.792583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.792583 (E_RNA) where: Base-Base interactions energy: -340.084 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.802 local terms energy: -158.906567 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -21.550 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -258.805204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.805204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.805204 (E_RNA) where: Base-Base interactions energy: -150.005 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.993 local terms energy: -107.807245 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -180.621685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.621685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.621685 (E_RNA) where: Base-Base interactions energy: -73.149 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.182 local terms energy: -107.290926 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -709.872832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.872832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.872832 (E_RNA) where: Base-Base interactions energy: -495.052 where: short stacking energy: -215.520 Base-Backbone interact. energy: 2.601 local terms energy: -217.421191 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -677.467631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.467631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.467631 (E_RNA) where: Base-Base interactions energy: -483.968 where: short stacking energy: -207.517 Base-Backbone interact. energy: -0.193 local terms energy: -193.307167 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -52.703 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -652.577114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.577114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.577114 (E_RNA) where: Base-Base interactions energy: -460.152 where: short stacking energy: -198.981 Base-Backbone interact. energy: -0.253 local terms energy: -192.171857 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -54.497 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -631.899517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.899517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.899517 (E_RNA) where: Base-Base interactions energy: -456.934 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.872 local terms energy: -174.093378 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -618.634183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.634183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.634183 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -184.015 Base-Backbone interact. energy: -0.145 local terms energy: -179.307217 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -594.622336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.622336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622336 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -190.503 Base-Backbone interact. energy: -1.038 local terms energy: -181.574651 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -51.054 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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -529.476350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.476350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.476350 (E_RNA) where: Base-Base interactions energy: -366.070 where: short stacking energy: -154.758 Base-Backbone interact. energy: -1.140 local terms energy: -162.266799 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -42.655 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: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -480.424610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.424610 (E_RNA) where: Base-Base interactions energy: -330.828 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.474 local terms energy: -149.122764 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -271.837260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.837260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.837260 (E_RNA) where: Base-Base interactions energy: -149.739 where: short stacking energy: -103.298 Base-Backbone interact. energy: 0.175 local terms energy: -122.273441 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -10.375 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -171.304676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.304676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.304676 (E_RNA) where: Base-Base interactions energy: -66.984 where: short stacking energy: -51.640 Base-Backbone interact. energy: -0.248 local terms energy: -104.072818 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -0.285 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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -710.902987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.902987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.902987 (E_RNA) where: Base-Base interactions energy: -497.731 where: short stacking energy: -220.428 Base-Backbone interact. energy: -0.819 local terms energy: -212.353567 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -674.375888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.375888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.375888 (E_RNA) where: Base-Base interactions energy: -484.994 where: short stacking energy: -194.560 Base-Backbone interact. energy: -1.736 local terms energy: -187.646055 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -647.675373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.675373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.675373 (E_RNA) where: Base-Base interactions energy: -448.631 where: short stacking energy: -201.081 Base-Backbone interact. energy: -0.541 local terms energy: -198.502577 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -634.929234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.929234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.929234 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -173.683 Base-Backbone interact. energy: 0.903 local terms energy: -199.236295 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -616.115245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.115245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.115245 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -197.941 Base-Backbone interact. energy: -0.787 local terms energy: -187.599349 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -614.745522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.745522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.745522 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -186.307 Base-Backbone interact. energy: -0.616 local terms energy: -184.155086 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -530.244992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.244992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.244992 (E_RNA) where: Base-Base interactions energy: -359.400 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.254 local terms energy: -170.591392 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -46.948 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: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -520.751250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.751250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.751250 (E_RNA) where: Base-Base interactions energy: -369.009 where: short stacking energy: -172.116 Base-Backbone interact. energy: 0.508 local terms energy: -152.250315 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -295.703845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.703845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.703845 (E_RNA) where: Base-Base interactions energy: -172.161 where: short stacking energy: -100.519 Base-Backbone interact. energy: -0.531 local terms energy: -123.012562 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -170.084393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.084393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.084393 (E_RNA) where: Base-Base interactions energy: -59.296 where: short stacking energy: -54.659 Base-Backbone interact. energy: 0.968 local terms energy: -111.756586 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -703.018123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.018123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.018123 (E_RNA) where: Base-Base interactions energy: -483.452 where: short stacking energy: -216.222 Base-Backbone interact. energy: -0.504 local terms energy: -219.061249 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -685.403917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.403917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.403917 (E_RNA) where: Base-Base interactions energy: -490.720 where: short stacking energy: -205.562 Base-Backbone interact. energy: 0.995 local terms energy: -195.679155 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -53.082 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -682.503831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.503831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.503831 (E_RNA) where: Base-Base interactions energy: -483.048 where: short stacking energy: -211.666 Base-Backbone interact. energy: -1.128 local terms energy: -198.327157 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -59.575 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -631.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.718766 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -198.693 Base-Backbone interact. energy: 1.347 local terms energy: -188.631130 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -597.398907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398907 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -194.506 Base-Backbone interact. energy: -0.593 local terms energy: -177.788194 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.030 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -574.595316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595316 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -170.855 Base-Backbone interact. energy: -1.168 local terms energy: -163.156777 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -510.465014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.465014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.465014 (E_RNA) where: Base-Base interactions energy: -343.860 where: short stacking energy: -155.736 Base-Backbone interact. energy: -1.103 local terms energy: -165.501383 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -507.680089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.680089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.680089 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -166.653 Base-Backbone interact. energy: -1.898 local terms energy: -142.017275 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.096 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -296.742152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.742152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.742152 (E_RNA) where: Base-Base interactions energy: -173.611 where: short stacking energy: -86.999 Base-Backbone interact. energy: -0.993 local terms energy: -122.138104 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -210.575770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.575770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.575770 (E_RNA) where: Base-Base interactions energy: -97.854 where: short stacking energy: -71.735 Base-Backbone interact. energy: -0.408 local terms energy: -112.313872 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -712.385486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.385486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.385486 (E_RNA) where: Base-Base interactions energy: -494.104 where: short stacking energy: -225.719 Base-Backbone interact. energy: -1.814 local terms energy: -216.467613 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -63.722 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: 306 Temperature: 0.950000 Total energy: -682.751476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.751476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.751476 (E_RNA) where: Base-Base interactions energy: -476.577 where: short stacking energy: -203.358 Base-Backbone interact. energy: -1.336 local terms energy: -204.838405 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -658.140194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.140194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.140194 (E_RNA) where: Base-Base interactions energy: -463.523 where: short stacking energy: -202.396 Base-Backbone interact. energy: -0.691 local terms energy: -193.925972 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -637.521257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.521257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.521257 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -203.109 Base-Backbone interact. energy: -1.375 local terms energy: -189.920790 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -59.622 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -607.834403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834403 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -166.981 Base-Backbone interact. energy: -1.205 local terms energy: -176.978209 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -596.427844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.427844 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.935 local terms energy: -184.425671 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -520.492459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.492459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.492459 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.491 local terms energy: -149.487000 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -20.475 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -486.840435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.840435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.840435 (E_RNA) where: Base-Base interactions energy: -314.627 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.041 local terms energy: -172.173351 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -15.533 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -289.951886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.951886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.951886 (E_RNA) where: Base-Base interactions energy: -161.392 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.267 local terms energy: -128.292575 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -250.586155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.586155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.586155 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -73.023 Base-Backbone interact. energy: -0.424 local terms energy: -128.439683 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -702.947474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.947474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.947474 (E_RNA) where: Base-Base interactions energy: -492.901 where: short stacking energy: -209.499 Base-Backbone interact. energy: -1.408 local terms energy: -208.638587 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -690.505688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.505688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.505688 (E_RNA) where: Base-Base interactions energy: -488.508 where: short stacking energy: -207.967 Base-Backbone interact. energy: -0.780 local terms energy: -201.217937 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -54.683 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: 307 Temperature: 1.000000 Total energy: -631.001172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.001172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.001172 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -201.401 Base-Backbone interact. energy: -2.541 local terms energy: -186.525234 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -51.465 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -643.661376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.661376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.661376 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -207.899 Base-Backbone interact. energy: -1.773 local terms energy: -194.539011 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -52.830 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -622.812697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.812697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.812697 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -184.327 Base-Backbone interact. energy: -0.118 local terms energy: -187.454491 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -585.113411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113411 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -184.144 Base-Backbone interact. energy: -1.648 local terms energy: -169.976793 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -520.193519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.193519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.193519 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.429 local terms energy: -150.870741 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -40.716 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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -434.543404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.543404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.543404 (E_RNA) where: Base-Base interactions energy: -271.011 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.026 local terms energy: -163.506411 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -27.584 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -318.878826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.878826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.878826 (E_RNA) where: Base-Base interactions energy: -216.577 where: short stacking energy: -110.049 Base-Backbone interact. energy: -1.435 local terms energy: -100.866805 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -191.399453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.399453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.399453 (E_RNA) where: Base-Base interactions energy: -77.340 where: short stacking energy: -53.192 Base-Backbone interact. energy: -0.866 local terms energy: -113.192691 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -710.958092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.958092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.958092 (E_RNA) where: Base-Base interactions energy: -489.832 where: short stacking energy: -215.216 Base-Backbone interact. energy: -0.901 local terms energy: -220.225101 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -64.799 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: 308 Temperature: 0.950000 Total energy: -674.949564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.949564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.949564 (E_RNA) where: Base-Base interactions energy: -480.095 where: short stacking energy: -198.197 Base-Backbone interact. energy: -1.479 local terms energy: -193.375798 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -642.186036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.186036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.186036 (E_RNA) where: Base-Base interactions energy: -446.478 where: short stacking energy: -186.736 Base-Backbone interact. energy: 1.318 local terms energy: -197.025264 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -616.354551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.354551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.354551 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -189.847 Base-Backbone interact. energy: -0.170 local terms energy: -189.808433 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -630.068486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.068486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.068486 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -187.624 Base-Backbone interact. energy: -0.345 local terms energy: -196.737594 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.199063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.199063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.199063 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -170.814 Base-Backbone interact. energy: 0.752 local terms energy: -170.542205 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -42.577 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -528.311123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.311123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.311123 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.898 local terms energy: -175.404210 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -47.677 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -427.497245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.497245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.497245 (E_RNA) where: Base-Base interactions energy: -284.550 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.371 local terms energy: -142.576045 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -355.735976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.735976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.735976 (E_RNA) where: Base-Base interactions energy: -216.212 where: short stacking energy: -105.016 Base-Backbone interact. energy: 0.421 local terms energy: -139.944998 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -15.817 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -222.280077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.280077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.280077 (E_RNA) where: Base-Base interactions energy: -99.622 where: short stacking energy: -82.115 Base-Backbone interact. energy: -0.797 local terms energy: -121.861401 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -11.217 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -706.383222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.383222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.383222 (E_RNA) where: Base-Base interactions energy: -489.662 where: short stacking energy: -208.530 Base-Backbone interact. energy: -0.944 local terms energy: -215.777487 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -63.822 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -656.640457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.640457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.640457 (E_RNA) where: Base-Base interactions energy: -452.676 where: short stacking energy: -190.088 Base-Backbone interact. energy: -2.055 local terms energy: -201.910149 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -666.449692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.449692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.449692 (E_RNA) where: Base-Base interactions energy: -471.883 where: short stacking energy: -197.497 Base-Backbone interact. energy: -0.230 local terms energy: -194.335921 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -55.808 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -635.466040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.466040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.466040 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -192.421 Base-Backbone interact. energy: -0.649 local terms energy: -191.526002 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -585.868803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868803 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.510 local terms energy: -182.055749 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -602.244037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.244037 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -187.731 Base-Backbone interact. energy: -0.476 local terms energy: -173.624073 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -579.116450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116450 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.647 local terms energy: -180.291492 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -375.163314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.163314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.163314 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.583 local terms energy: -144.185999 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -402.318951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.318951 (E_RNA) where: Base-Base interactions energy: -265.072 where: short stacking energy: -123.159 Base-Backbone interact. energy: 1.167 local terms energy: -138.413469 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -181.882211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.882211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.882211 (E_RNA) where: Base-Base interactions energy: -87.611 where: short stacking energy: -72.347 Base-Backbone interact. energy: 8.614 local terms energy: -102.884837 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.029 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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -722.771467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.771467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.771467 (E_RNA) where: Base-Base interactions energy: -502.837 where: short stacking energy: -229.276 Base-Backbone interact. energy: -0.494 local terms energy: -219.440149 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -67.805 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -649.557615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.557615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.557615 (E_RNA) where: Base-Base interactions energy: -457.209 where: short stacking energy: -188.745 Base-Backbone interact. energy: -0.378 local terms energy: -191.970855 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -660.812829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.812829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.812829 (E_RNA) where: Base-Base interactions energy: -467.164 where: short stacking energy: -189.849 Base-Backbone interact. energy: -2.322 local terms energy: -191.327441 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -51.449 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -620.186706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.186706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.186706 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -184.842 Base-Backbone interact. energy: -0.140 local terms energy: -182.492903 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -613.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.977380 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.163 local terms energy: -188.771079 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -592.984539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984539 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -182.553 Base-Backbone interact. energy: -0.548 local terms energy: -181.233521 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -556.552552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.552552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552552 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -179.276 Base-Backbone interact. energy: 0.252 local terms energy: -163.637421 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -369.698217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.698217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.698217 (E_RNA) where: Base-Base interactions energy: -241.588 where: short stacking energy: -131.710 Base-Backbone interact. energy: 0.962 local terms energy: -129.072863 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -24.872 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: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -353.110345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.110345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.110345 (E_RNA) where: Base-Base interactions energy: -220.025 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.419 local terms energy: -132.666033 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -165.426346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.426346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.426346 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -53.066 Base-Backbone interact. energy: -1.620 local terms energy: -100.984741 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: 9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -710.834980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.834980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.834980 (E_RNA) where: Base-Base interactions energy: -496.569 where: short stacking energy: -216.263 Base-Backbone interact. energy: -0.009 local terms energy: -214.257236 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -661.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.809505 (E_RNA) where: Base-Base interactions energy: -462.746 where: short stacking energy: -206.153 Base-Backbone interact. energy: -0.855 local terms energy: -198.208751 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -658.601490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.601490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.601490 (E_RNA) where: Base-Base interactions energy: -464.903 where: short stacking energy: -193.174 Base-Backbone interact. energy: -1.169 local terms energy: -192.529313 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -638.257433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.257433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.257433 (E_RNA) where: Base-Base interactions energy: -445.105 where: short stacking energy: -194.558 Base-Backbone interact. energy: -1.226 local terms energy: -191.926250 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -61.386 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -630.705619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.705619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.705619 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -193.302 Base-Backbone interact. energy: 0.027 local terms energy: -193.305587 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -60.066 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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -613.022610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.022610 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -192.510 Base-Backbone interact. energy: 1.190 local terms energy: -187.478350 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -593.865877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865877 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -185.811 Base-Backbone interact. energy: -0.663 local terms energy: -176.251077 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -50.010 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: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -295.107710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.107710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.107710 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -85.598 Base-Backbone interact. energy: -1.117 local terms energy: -125.360162 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -343.370051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.370051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.370051 (E_RNA) where: Base-Base interactions energy: -220.064 where: short stacking energy: -117.959 Base-Backbone interact. energy: 3.634 local terms energy: -126.939757 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -19.726 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -209.126807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.126807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.126807 (E_RNA) where: Base-Base interactions energy: -97.644 where: short stacking energy: -67.830 Base-Backbone interact. energy: -1.998 local terms energy: -109.485683 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -0.907 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -712.494397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.494397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.494397 (E_RNA) where: Base-Base interactions energy: -499.638 where: short stacking energy: -213.890 Base-Backbone interact. energy: -0.009 local terms energy: -212.846992 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -67.482 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -651.721647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.721647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.721647 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -196.035 Base-Backbone interact. energy: 0.112 local terms energy: -196.872907 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -658.263495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.263495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.263495 (E_RNA) where: Base-Base interactions energy: -470.888 where: short stacking energy: -205.725 Base-Backbone interact. energy: 0.923 local terms energy: -188.298323 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -650.335817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.335817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.335817 (E_RNA) where: Base-Base interactions energy: -472.514 where: short stacking energy: -185.675 Base-Backbone interact. energy: -0.542 local terms energy: -177.279936 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -616.664708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.664708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.664708 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -186.494 Base-Backbone interact. energy: -0.362 local terms energy: -191.808179 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -603.357945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357945 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -188.169 Base-Backbone interact. energy: -2.244 local terms energy: -163.974905 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -575.944209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.944209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944209 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.068 local terms energy: -165.210651 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.049 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -289.418523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.418523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.418523 (E_RNA) where: Base-Base interactions energy: -170.279 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.207 local terms energy: -118.932936 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -0.024 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -382.327815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.327815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.327815 (E_RNA) where: Base-Base interactions energy: -235.106 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.901 local terms energy: -146.320381 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -183.438882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.438882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.438882 (E_RNA) where: Base-Base interactions energy: -64.810 where: short stacking energy: -56.752 Base-Backbone interact. energy: 2.057 local terms energy: -120.686155 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -694.386565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.386565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.386565 (E_RNA) where: Base-Base interactions energy: -494.974 where: short stacking energy: -214.545 Base-Backbone interact. energy: -1.527 local terms energy: -197.885707 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -658.741311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.741311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.741311 (E_RNA) where: Base-Base interactions energy: -465.925 where: short stacking energy: -206.817 Base-Backbone interact. energy: 0.072 local terms energy: -192.888110 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -57.878 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -651.260578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.260578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.260578 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -198.120 Base-Backbone interact. energy: -0.327 local terms energy: -202.728286 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -644.948677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.948677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.948677 (E_RNA) where: Base-Base interactions energy: -453.532 where: short stacking energy: -204.496 Base-Backbone interact. energy: -1.145 local terms energy: -190.271164 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -631.291303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.291303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.291303 (E_RNA) where: Base-Base interactions energy: -457.801 where: short stacking energy: -193.550 Base-Backbone interact. energy: -0.552 local terms energy: -172.937685 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -54.213 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -583.344635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344635 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -187.659 Base-Backbone interact. energy: -0.900 local terms energy: -173.230933 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -52.408 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -571.597969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597969 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.509 local terms energy: -144.144742 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -15.844 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -369.696741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.696741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696741 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.757 local terms energy: -126.771458 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -19.088 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -286.323874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.323874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.323874 (E_RNA) where: Base-Base interactions energy: -159.513 where: short stacking energy: -100.707 Base-Backbone interact. energy: 1.300 local terms energy: -128.110200 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -193.981729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.981729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.981729 (E_RNA) where: Base-Base interactions energy: -78.323 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.363 local terms energy: -115.295451 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -675.142632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.142632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.142632 (E_RNA) where: Base-Base interactions energy: -461.740 where: short stacking energy: -208.295 Base-Backbone interact. energy: -1.603 local terms energy: -211.800147 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -61.275 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -696.750145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.750145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.750145 (E_RNA) where: Base-Base interactions energy: -484.886 where: short stacking energy: -215.311 Base-Backbone interact. energy: -0.279 local terms energy: -211.585584 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -637.320043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.320043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.320043 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -194.049 Base-Backbone interact. energy: -0.891 local terms energy: -194.596559 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -640.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.986405 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -204.049 Base-Backbone interact. energy: -1.549 local terms energy: -197.678171 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -603.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.337024 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -195.556 Base-Backbone interact. energy: -0.475 local terms energy: -191.193506 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -627.098934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.098934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.098934 (E_RNA) where: Base-Base interactions energy: -447.097 where: short stacking energy: -187.720 Base-Backbone interact. energy: -1.110 local terms energy: -178.892634 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -566.198044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.198044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198044 (E_RNA) where: Base-Base interactions energy: -395.806 where: short stacking energy: -182.598 Base-Backbone interact. energy: -1.102 local terms energy: -169.289806 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -352.823871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.823871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.823871 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.924 local terms energy: -137.424461 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -257.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.494711 (E_RNA) where: Base-Base interactions energy: -150.828 where: short stacking energy: -71.377 Base-Backbone interact. energy: 1.549 local terms energy: -108.215318 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -173.628620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.628620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.628620 (E_RNA) where: Base-Base interactions energy: -77.005 where: short stacking energy: -50.616 Base-Backbone interact. energy: -0.510 local terms energy: -96.113277 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: 2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -684.373314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.373314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.373314 (E_RNA) where: Base-Base interactions energy: -470.131 where: short stacking energy: -215.216 Base-Backbone interact. energy: -0.831 local terms energy: -213.411315 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -708.614244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.614244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.614244 (E_RNA) where: Base-Base interactions energy: -500.688 where: short stacking energy: -223.322 Base-Backbone interact. energy: -0.409 local terms energy: -207.517703 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -646.397458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.397458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.397458 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -190.754 Base-Backbone interact. energy: -1.544 local terms energy: -202.917373 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -629.843633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.843633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.843633 (E_RNA) where: Base-Base interactions energy: -432.617 where: short stacking energy: -192.660 Base-Backbone interact. energy: -0.301 local terms energy: -196.925705 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -51.437 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: 315 Temperature: 1.100000 Total energy: -578.059901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.059901 (E_RNA) where: Base-Base interactions energy: -386.735 where: short stacking energy: -176.864 Base-Backbone interact. energy: -0.378 local terms energy: -190.946855 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -48.472 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -627.594209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.594209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.594209 (E_RNA) where: Base-Base interactions energy: -455.654 where: short stacking energy: -190.612 Base-Backbone interact. energy: 1.232 local terms energy: -173.171661 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -581.731160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731160 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -177.954 Base-Backbone interact. energy: -0.455 local terms energy: -178.591419 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -262.343540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.343540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.343540 (E_RNA) where: Base-Base interactions energy: -143.492 where: short stacking energy: -82.221 Base-Backbone interact. energy: 3.744 local terms energy: -122.594795 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -15.512 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -354.272688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.272688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.272688 (E_RNA) where: Base-Base interactions energy: -224.372 where: short stacking energy: -120.848 Base-Backbone interact. energy: -1.627 local terms energy: -128.274006 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -242.480221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.480221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.480221 (E_RNA) where: Base-Base interactions energy: -133.273 where: short stacking energy: -72.611 Base-Backbone interact. energy: 1.214 local terms energy: -110.421008 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -1.434 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -711.545686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.545686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.545686 (E_RNA) where: Base-Base interactions energy: -501.398 where: short stacking energy: -226.238 Base-Backbone interact. energy: 0.171 local terms energy: -210.318165 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -64.039 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -653.192907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.192907 (E_RNA) where: Base-Base interactions energy: -452.318 where: short stacking energy: -204.848 Base-Backbone interact. energy: -1.601 local terms energy: -199.273248 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -662.461286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.461286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.461286 (E_RNA) where: Base-Base interactions energy: -452.993 where: short stacking energy: -195.797 Base-Backbone interact. energy: -1.248 local terms energy: -208.220182 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -61.822 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -621.208957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.208957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.208957 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -185.023 Base-Backbone interact. energy: -1.188 local terms energy: -182.281575 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -632.208170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.208170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.208170 (E_RNA) where: Base-Base interactions energy: -450.596 where: short stacking energy: -177.620 Base-Backbone interact. energy: 0.258 local terms energy: -181.870878 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -52.361 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: 316 Temperature: 1.150000 Total energy: -577.798550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.798550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798550 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -179.433 Base-Backbone interact. energy: -0.048 local terms energy: -189.673244 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -596.319435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319435 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -176.005 Base-Backbone interact. energy: -0.362 local terms energy: -176.668932 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -310.700771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.700771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.700771 (E_RNA) where: Base-Base interactions energy: -168.957 where: short stacking energy: -85.275 Base-Backbone interact. energy: -0.428 local terms energy: -141.315868 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -14.738 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -374.018740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.018740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.018740 (E_RNA) where: Base-Base interactions energy: -231.832 where: short stacking energy: -126.872 Base-Backbone interact. energy: -1.327 local terms energy: -140.860052 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -262.960139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.960139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.960139 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -80.841 Base-Backbone interact. energy: 0.219 local terms energy: -110.658821 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -707.834232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.834232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.834232 (E_RNA) where: Base-Base interactions energy: -490.158 where: short stacking energy: -226.096 Base-Backbone interact. energy: -1.297 local terms energy: -216.379560 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -661.296242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.296242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.296242 (E_RNA) where: Base-Base interactions energy: -468.677 where: short stacking energy: -203.192 Base-Backbone interact. energy: -2.584 local terms energy: -190.034950 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -641.301783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.301783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.301783 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -193.225 Base-Backbone interact. energy: -1.936 local terms energy: -195.530852 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -631.518193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.518193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.518193 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -190.606 Base-Backbone interact. energy: -1.096 local terms energy: -189.101644 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -630.676975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.676975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.676975 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -182.681 Base-Backbone interact. energy: -1.425 local terms energy: -182.786600 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -583.325467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.325467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325467 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -179.963 Base-Backbone interact. energy: 1.043 local terms energy: -171.832804 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -561.817865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817865 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.458 local terms energy: -176.736509 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -48.122 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -371.582093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.582093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582093 (E_RNA) where: Base-Base interactions energy: -240.072 where: short stacking energy: -122.921 Base-Backbone interact. energy: 0.005 local terms energy: -131.514541 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -319.701609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.701609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.701609 (E_RNA) where: Base-Base interactions energy: -195.056 where: short stacking energy: -98.496 Base-Backbone interact. energy: 2.867 local terms energy: -127.512413 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -262.702598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.702598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.702598 (E_RNA) where: Base-Base interactions energy: -139.959 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.236 local terms energy: -122.508285 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -719.563362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.563362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.563362 (E_RNA) where: Base-Base interactions energy: -498.996 where: short stacking energy: -210.854 Base-Backbone interact. energy: -1.450 local terms energy: -219.117400 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -64.146 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -654.665872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.665872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.665872 (E_RNA) where: Base-Base interactions energy: -465.499 where: short stacking energy: -209.977 Base-Backbone interact. energy: 0.831 local terms energy: -189.997884 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -657.394949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.394949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.394949 (E_RNA) where: Base-Base interactions energy: -467.489 where: short stacking energy: -210.895 Base-Backbone interact. energy: -1.362 local terms energy: -188.544226 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -645.355377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.355377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.355377 (E_RNA) where: Base-Base interactions energy: -448.339 where: short stacking energy: -194.304 Base-Backbone interact. energy: -0.417 local terms energy: -196.599128 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -611.395562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.395562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.395562 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -182.951 Base-Backbone interact. energy: -0.149 local terms energy: -175.348969 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -571.475469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475469 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.434 local terms energy: -165.873340 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -553.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.329234 (E_RNA) where: Base-Base interactions energy: -374.401 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.357 local terms energy: -178.571125 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -367.366254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.366254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.366254 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.881 local terms energy: -135.000042 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.321 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -283.866171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.866171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.866171 (E_RNA) where: Base-Base interactions energy: -173.452 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.724 local terms energy: -109.689904 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -283.811460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.811460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.811460 (E_RNA) where: Base-Base interactions energy: -162.437 where: short stacking energy: -78.094 Base-Backbone interact. energy: -2.508 local terms energy: -118.866323 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -9.613 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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -720.279252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.279252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.279252 (E_RNA) where: Base-Base interactions energy: -495.076 where: short stacking energy: -229.286 Base-Backbone interact. energy: 1.391 local terms energy: -226.594789 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -69.341 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -663.771395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.771395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.771395 (E_RNA) where: Base-Base interactions energy: -454.104 where: short stacking energy: -194.245 Base-Backbone interact. energy: -1.488 local terms energy: -208.179034 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -645.171808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.171808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.171808 (E_RNA) where: Base-Base interactions energy: -451.485 where: short stacking energy: -204.014 Base-Backbone interact. energy: -0.390 local terms energy: -193.296659 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -649.404987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.404987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.404987 (E_RNA) where: Base-Base interactions energy: -461.836 where: short stacking energy: -198.861 Base-Backbone interact. energy: 0.509 local terms energy: -188.077190 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -51.648 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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -579.671472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.671472 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -182.258 Base-Backbone interact. energy: -1.718 local terms energy: -174.970590 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -586.496277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496277 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -188.307 Base-Backbone interact. energy: -0.501 local terms energy: -170.498045 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -550.722987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.722987 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -162.387 Base-Backbone interact. energy: 1.553 local terms energy: -161.924420 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -385.184550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.184550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.184550 (E_RNA) where: Base-Base interactions energy: -238.369 where: short stacking energy: -117.884 Base-Backbone interact. energy: -1.020 local terms energy: -145.794940 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -266.003408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.003408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.003408 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.615 local terms energy: -121.943761 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -250.449005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.449005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.449005 (E_RNA) where: Base-Base interactions energy: -135.724 where: short stacking energy: -75.390 Base-Backbone interact. energy: 0.890 local terms energy: -115.615072 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -3.787 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -724.171500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.171500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.171500 (E_RNA) where: Base-Base interactions energy: -506.436 where: short stacking energy: -226.491 Base-Backbone interact. energy: -0.162 local terms energy: -217.573386 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -655.854046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.854046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.854046 (E_RNA) where: Base-Base interactions energy: -448.773 where: short stacking energy: -194.357 Base-Backbone interact. energy: -1.999 local terms energy: -205.082803 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -657.638234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.638234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.638234 (E_RNA) where: Base-Base interactions energy: -452.838 where: short stacking energy: -208.556 Base-Backbone interact. energy: -0.334 local terms energy: -204.466480 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -60.162 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -661.837920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.837920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.837920 (E_RNA) where: Base-Base interactions energy: -472.510 where: short stacking energy: -190.900 Base-Backbone interact. energy: -0.713 local terms energy: -188.614617 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -53.465 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: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -604.503369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503369 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -186.920 Base-Backbone interact. energy: 0.435 local terms energy: -172.951358 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -548.025583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025583 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -182.939 Base-Backbone interact. energy: 0.025 local terms energy: -175.244139 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -555.164258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164258 (E_RNA) where: Base-Base interactions energy: -396.367 where: short stacking energy: -161.759 Base-Backbone interact. energy: -1.537 local terms energy: -157.260151 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -376.567681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.567681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.567681 (E_RNA) where: Base-Base interactions energy: -244.057 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.180 local terms energy: -132.331150 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -292.157043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.157043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.157043 (E_RNA) where: Base-Base interactions energy: -163.874 where: short stacking energy: -81.748 Base-Backbone interact. energy: 1.639 local terms energy: -129.922281 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.695 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -266.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.976069 (E_RNA) where: Base-Base interactions energy: -151.138 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.995 local terms energy: -114.843328 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -711.609996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.609996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.609996 (E_RNA) where: Base-Base interactions energy: -495.753 where: short stacking energy: -223.483 Base-Backbone interact. energy: 0.190 local terms energy: -216.047359 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -671.278791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.278791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.278791 (E_RNA) where: Base-Base interactions energy: -468.921 where: short stacking energy: -208.933 Base-Backbone interact. energy: -0.280 local terms energy: -202.077100 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -61.716 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -639.451891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.451891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.451891 (E_RNA) where: Base-Base interactions energy: -450.143 where: short stacking energy: -204.431 Base-Backbone interact. energy: -0.893 local terms energy: -188.415413 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -637.141984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.141984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.141984 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -187.426 Base-Backbone interact. energy: -0.018 local terms energy: -191.607232 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -633.766302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.766302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.766302 (E_RNA) where: Base-Base interactions energy: -451.083 where: short stacking energy: -194.616 Base-Backbone interact. energy: -0.283 local terms energy: -182.400500 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -574.966292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.966292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.966292 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -178.807 Base-Backbone interact. energy: -1.229 local terms energy: -175.401941 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -42.543 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -541.785692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.785692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785692 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.158 local terms energy: -168.939842 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -43.932 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -379.471914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471914 (E_RNA) where: Base-Base interactions energy: -232.385 where: short stacking energy: -125.879 Base-Backbone interact. energy: -0.405 local terms energy: -146.681860 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -299.891719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.891719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.891719 (E_RNA) where: Base-Base interactions energy: -168.608 where: short stacking energy: -96.734 Base-Backbone interact. energy: -2.867 local terms energy: -128.416866 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -295.673143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.673143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.673143 (E_RNA) where: Base-Base interactions energy: -181.689 where: short stacking energy: -85.141 Base-Backbone interact. energy: -1.131 local terms energy: -112.853422 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -684.692228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.692228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.692228 (E_RNA) where: Base-Base interactions energy: -471.839 where: short stacking energy: -199.376 Base-Backbone interact. energy: -1.486 local terms energy: -211.367418 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -697.496192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.496192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.496192 (E_RNA) where: Base-Base interactions energy: -479.132 where: short stacking energy: -218.152 Base-Backbone interact. energy: -0.238 local terms energy: -218.126471 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -65.731 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -642.596380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.596380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.596380 (E_RNA) where: Base-Base interactions energy: -443.316 where: short stacking energy: -197.987 Base-Backbone interact. energy: -1.190 local terms energy: -198.090162 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -639.690229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.690229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.690229 (E_RNA) where: Base-Base interactions energy: -454.946 where: short stacking energy: -193.563 Base-Backbone interact. energy: -0.959 local terms energy: -183.784309 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -57.779 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -646.441048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.441048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.441048 (E_RNA) where: Base-Base interactions energy: -464.292 where: short stacking energy: -186.764 Base-Backbone interact. energy: 0.730 local terms energy: -182.879016 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -594.305579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305579 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -176.886 Base-Backbone interact. energy: -0.472 local terms energy: -186.327950 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -526.037529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.037529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.037529 (E_RNA) where: Base-Base interactions energy: -357.304 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.160 local terms energy: -168.572637 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -392.564981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.564981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.564981 (E_RNA) where: Base-Base interactions energy: -241.915 where: short stacking energy: -118.850 Base-Backbone interact. energy: 1.145 local terms energy: -151.795130 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -32.546 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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -326.136561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.136561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.136561 (E_RNA) where: Base-Base interactions energy: -208.568 where: short stacking energy: -100.053 Base-Backbone interact. energy: -0.459 local terms energy: -117.109725 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -276.311235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.311235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.311235 (E_RNA) where: Base-Base interactions energy: -162.297 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.320 local terms energy: -113.693862 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -12.851 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: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -678.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.201062 (E_RNA) where: Base-Base interactions energy: -459.214 where: short stacking energy: -207.427 Base-Backbone interact. energy: -0.169 local terms energy: -218.818603 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -705.982181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.982181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.982181 (E_RNA) where: Base-Base interactions energy: -490.165 where: short stacking energy: -216.414 Base-Backbone interact. energy: 0.265 local terms energy: -216.081935 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -656.210679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.210679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.210679 (E_RNA) where: Base-Base interactions energy: -467.048 where: short stacking energy: -211.252 Base-Backbone interact. energy: -0.006 local terms energy: -189.157011 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -643.904266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.904266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.904266 (E_RNA) where: Base-Base interactions energy: -461.211 where: short stacking energy: -188.162 Base-Backbone interact. energy: -0.610 local terms energy: -182.082714 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -618.608642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.608642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.608642 (E_RNA) where: Base-Base interactions energy: -450.229 where: short stacking energy: -194.564 Base-Backbone interact. energy: 2.545 local terms energy: -170.924709 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -51.668 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -546.488837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.488837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488837 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -170.589 Base-Backbone interact. energy: 0.422 local terms energy: -172.884661 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -599.211279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211279 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.780 local terms energy: -165.339050 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -342.551487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.551487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.551487 (E_RNA) where: Base-Base interactions energy: -211.249 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.993 local terms energy: -130.309297 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -387.582675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.582675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.582675 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -126.045 Base-Backbone interact. energy: 1.801 local terms energy: -150.391499 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -33.017 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -247.767354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.767354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.767354 (E_RNA) where: Base-Base interactions energy: -141.634 where: short stacking energy: -89.179 Base-Backbone interact. energy: -0.342 local terms energy: -105.791564 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -7.403 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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -706.788157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.788157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.788157 (E_RNA) where: Base-Base interactions energy: -494.198 where: short stacking energy: -217.631 Base-Backbone interact. energy: 0.024 local terms energy: -212.614357 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -663.747668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.747668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.747668 (E_RNA) where: Base-Base interactions energy: -461.508 where: short stacking energy: -187.331 Base-Backbone interact. energy: 1.248 local terms energy: -203.487967 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -643.546823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.546823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.546823 (E_RNA) where: Base-Base interactions energy: -455.445 where: short stacking energy: -184.475 Base-Backbone interact. energy: -1.312 local terms energy: -186.790138 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -630.298205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.298205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.298205 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -191.788 Base-Backbone interact. energy: -0.073 local terms energy: -194.649655 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -630.262497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.262497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.262497 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -199.258 Base-Backbone interact. energy: -0.587 local terms energy: -189.578639 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -550.345592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345592 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -180.894 Base-Backbone interact. energy: -0.287 local terms energy: -174.915624 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -25.029 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -586.482027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482027 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -162.154 Base-Backbone interact. energy: -1.161 local terms energy: -164.280727 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -367.683573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.683573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.683573 (E_RNA) where: Base-Base interactions energy: -225.763 where: short stacking energy: -104.621 Base-Backbone interact. energy: -0.328 local terms energy: -141.593065 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -349.913779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.913779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.913779 (E_RNA) where: Base-Base interactions energy: -212.976 where: short stacking energy: -100.338 Base-Backbone interact. energy: 2.513 local terms energy: -139.450674 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -257.608919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.608919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.608919 (E_RNA) where: Base-Base interactions energy: -138.994 where: short stacking energy: -75.690 Base-Backbone interact. energy: -1.582 local terms energy: -117.033299 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: 0.615 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -714.913230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.913230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.913230 (E_RNA) where: Base-Base interactions energy: -502.972 where: short stacking energy: -225.733 Base-Backbone interact. energy: -0.882 local terms energy: -211.058463 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -661.726187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.726187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.726187 (E_RNA) where: Base-Base interactions energy: -452.408 where: short stacking energy: -189.047 Base-Backbone interact. energy: -0.952 local terms energy: -208.366167 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -662.327425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.327425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.327425 (E_RNA) where: Base-Base interactions energy: -481.390 where: short stacking energy: -202.643 Base-Backbone interact. energy: -1.028 local terms energy: -179.909506 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -623.004890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.004890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.004890 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -185.777 Base-Backbone interact. energy: -1.277 local terms energy: -197.438740 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -591.384790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384790 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.663 local terms energy: -169.416258 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -586.965746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965746 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -187.020 Base-Backbone interact. energy: -0.382 local terms energy: -166.182798 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -543.560304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.560304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560304 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -175.141 Base-Backbone interact. energy: -2.188 local terms energy: -150.665697 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -42.357 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -367.367615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.367615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.367615 (E_RNA) where: Base-Base interactions energy: -224.642 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.457 local terms energy: -142.268411 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -325.585659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.585659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.585659 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.709 local terms energy: -131.580993 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -222.447401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.447401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.447401 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.509 local terms energy: -127.791771 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -1.561 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -711.192580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.192580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.192580 (E_RNA) where: Base-Base interactions energy: -508.420 where: short stacking energy: -218.484 Base-Backbone interact. energy: -0.176 local terms energy: -202.596623 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -673.629859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.629859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.629859 (E_RNA) where: Base-Base interactions energy: -465.527 where: short stacking energy: -210.514 Base-Backbone interact. energy: -0.024 local terms energy: -208.078404 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -61.813 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -657.183189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.183189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.183189 (E_RNA) where: Base-Base interactions energy: -455.686 where: short stacking energy: -204.391 Base-Backbone interact. energy: -0.170 local terms energy: -201.326859 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -642.019960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.019960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.019960 (E_RNA) where: Base-Base interactions energy: -459.828 where: short stacking energy: -184.422 Base-Backbone interact. energy: -0.639 local terms energy: -181.552545 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.955 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: 326 Temperature: 1.100000 Total energy: -576.658599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.658599 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.181 local terms energy: -170.534199 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -563.088824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.088824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.088824 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.316 local terms energy: -181.800948 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -551.253026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253026 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -189.534 Base-Backbone interact. energy: -0.078 local terms energy: -172.990759 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -363.523270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.523270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.523270 (E_RNA) where: Base-Base interactions energy: -223.091 where: short stacking energy: -125.381 Base-Backbone interact. energy: -1.416 local terms energy: -139.016072 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -284.609205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.609205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.609205 (E_RNA) where: Base-Base interactions energy: -168.546 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.397 local terms energy: -115.666504 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -204.272158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.272158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.272158 (E_RNA) where: Base-Base interactions energy: -94.475 where: short stacking energy: -54.114 Base-Backbone interact. energy: -1.406 local terms energy: -108.390920 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: 2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -719.514576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.514576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.514576 (E_RNA) where: Base-Base interactions energy: -499.762 where: short stacking energy: -228.064 Base-Backbone interact. energy: -0.002 local terms energy: -219.750340 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -66.866 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -673.061052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.061052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.061052 (E_RNA) where: Base-Base interactions energy: -467.256 where: short stacking energy: -202.510 Base-Backbone interact. energy: -0.089 local terms energy: -205.715940 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -60.049 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: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -654.112886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.112886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.112886 (E_RNA) where: Base-Base interactions energy: -454.463 where: short stacking energy: -205.296 Base-Backbone interact. energy: -0.754 local terms energy: -198.895882 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -55.053 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -643.785147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.785147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.785147 (E_RNA) where: Base-Base interactions energy: -464.703 where: short stacking energy: -185.457 Base-Backbone interact. energy: -1.364 local terms energy: -177.718851 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -46.500 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -608.647433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.647433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.647433 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -174.318 Base-Backbone interact. energy: -1.562 local terms energy: -176.004956 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -522.713531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.713531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713531 (E_RNA) where: Base-Base interactions energy: -344.198 where: short stacking energy: -148.636 Base-Backbone interact. energy: 0.090 local terms energy: -178.605399 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -40.039 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -512.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.263881 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.860 local terms energy: -162.541719 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -371.574837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.574837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574837 (E_RNA) where: Base-Base interactions energy: -238.306 where: short stacking energy: -102.789 Base-Backbone interact. energy: 0.713 local terms energy: -133.981518 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -279.555957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.555957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.555957 (E_RNA) where: Base-Base interactions energy: -160.851 where: short stacking energy: -88.083 Base-Backbone interact. energy: -0.088 local terms energy: -118.616900 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -181.125354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.125354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.125354 (E_RNA) where: Base-Base interactions energy: -63.965 where: short stacking energy: -61.112 Base-Backbone interact. energy: -0.437 local terms energy: -116.722803 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: 0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -688.679441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.679441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.679441 (E_RNA) where: Base-Base interactions energy: -483.292 where: short stacking energy: -209.960 Base-Backbone interact. energy: -0.718 local terms energy: -204.669655 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -66.388 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -692.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.831728 (E_RNA) where: Base-Base interactions energy: -480.899 where: short stacking energy: -224.083 Base-Backbone interact. energy: -0.293 local terms energy: -211.639271 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -62.454 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -674.865726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.865726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.865726 (E_RNA) where: Base-Base interactions energy: -471.222 where: short stacking energy: -201.264 Base-Backbone interact. energy: -1.233 local terms energy: -202.411015 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -655.418542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.418542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.418542 (E_RNA) where: Base-Base interactions energy: -472.201 where: short stacking energy: -194.175 Base-Backbone interact. energy: 0.286 local terms energy: -183.503140 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -601.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942447 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -183.078 Base-Backbone interact. energy: 1.126 local terms energy: -173.293957 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -524.610814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.610814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.610814 (E_RNA) where: Base-Base interactions energy: -370.277 where: short stacking energy: -176.315 Base-Backbone interact. energy: -1.601 local terms energy: -152.732101 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -532.210287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.210287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.210287 (E_RNA) where: Base-Base interactions energy: -359.400 where: short stacking energy: -145.927 Base-Backbone interact. energy: -0.922 local terms energy: -171.888318 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -398.993188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.993188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.993188 (E_RNA) where: Base-Base interactions energy: -271.976 where: short stacking energy: -137.321 Base-Backbone interact. energy: -0.404 local terms energy: -126.612988 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -260.306850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.306850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.306850 (E_RNA) where: Base-Base interactions energy: -137.015 where: short stacking energy: -71.942 Base-Backbone interact. energy: -1.153 local terms energy: -122.138040 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -1.691 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: 328 Temperature: 1.350000 Total energy: -180.749583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.749583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.749583 (E_RNA) where: Base-Base interactions energy: -67.613 where: short stacking energy: -58.413 Base-Backbone interact. energy: -1.228 local terms energy: -111.908853 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: 3.282 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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -675.148289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.148289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.148289 (E_RNA) where: Base-Base interactions energy: -463.604 where: short stacking energy: -200.681 Base-Backbone interact. energy: -0.415 local terms energy: -211.129363 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -61.008 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -704.609664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.609664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.609664 (E_RNA) where: Base-Base interactions energy: -496.511 where: short stacking energy: -224.976 Base-Backbone interact. energy: -0.713 local terms energy: -207.385346 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -67.513 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -655.506042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.506042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.506042 (E_RNA) where: Base-Base interactions energy: -450.982 where: short stacking energy: -199.872 Base-Backbone interact. energy: -1.016 local terms energy: -203.508210 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -655.574087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.574087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.574087 (E_RNA) where: Base-Base interactions energy: -480.169 where: short stacking energy: -187.268 Base-Backbone interact. energy: -0.121 local terms energy: -175.284211 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -609.675726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.675726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.675726 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -183.520 Base-Backbone interact. energy: -0.669 local terms energy: -182.036895 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -537.922651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.922651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.922651 (E_RNA) where: Base-Base interactions energy: -363.006 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.323 local terms energy: -174.593666 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -518.238413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.238413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238413 (E_RNA) where: Base-Base interactions energy: -347.718 where: short stacking energy: -166.559 Base-Backbone interact. energy: -1.303 local terms energy: -169.217522 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -387.439077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.439077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.439077 (E_RNA) where: Base-Base interactions energy: -245.838 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.194 local terms energy: -141.407824 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -266.224457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.224457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.224457 (E_RNA) where: Base-Base interactions energy: -137.863 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.909 local terms energy: -127.452463 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -180.832345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.832345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.832345 (E_RNA) where: Base-Base interactions energy: -86.425 where: short stacking energy: -62.370 Base-Backbone interact. energy: 1.563 local terms energy: -95.969929 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: 9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -704.895347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.895347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.895347 (E_RNA) where: Base-Base interactions energy: -494.074 where: short stacking energy: -219.314 Base-Backbone interact. energy: -0.655 local terms energy: -210.166407 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -670.009751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.009751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.009751 (E_RNA) where: Base-Base interactions energy: -459.183 where: short stacking energy: -210.146 Base-Backbone interact. energy: 0.696 local terms energy: -211.521885 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -661.683764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.683764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.683764 (E_RNA) where: Base-Base interactions energy: -460.859 where: short stacking energy: -195.393 Base-Backbone interact. energy: -0.336 local terms energy: -200.488838 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -643.274611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.274611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.274611 (E_RNA) where: Base-Base interactions energy: -458.174 where: short stacking energy: -195.675 Base-Backbone interact. energy: 0.281 local terms energy: -185.381160 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.843 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -623.340384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.340384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.340384 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -180.163 Base-Backbone interact. energy: 0.872 local terms energy: -184.093232 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -545.096287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096287 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -184.086 Base-Backbone interact. energy: -0.538 local terms energy: -175.201589 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -481.613823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.613823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.613823 (E_RNA) where: Base-Base interactions energy: -306.889 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.532 local terms energy: -174.192837 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -27.465 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -393.460563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.460563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.460563 (E_RNA) where: Base-Base interactions energy: -243.535 where: short stacking energy: -109.518 Base-Backbone interact. energy: -0.531 local terms energy: -149.395280 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -17.823 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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -273.880805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.880805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.880805 (E_RNA) where: Base-Base interactions energy: -148.945 where: short stacking energy: -94.651 Base-Backbone interact. energy: 0.861 local terms energy: -125.797035 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -197.188403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.188403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.188403 (E_RNA) where: Base-Base interactions energy: -100.281 where: short stacking energy: -74.583 Base-Backbone interact. energy: -1.014 local terms energy: -95.893546 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -4.932 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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -702.344220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.344220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.344220 (E_RNA) where: Base-Base interactions energy: -481.884 where: short stacking energy: -216.347 Base-Backbone interact. energy: -0.002 local terms energy: -220.458061 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -67.218 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -668.412613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.412613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.412613 (E_RNA) where: Base-Base interactions energy: -466.454 where: short stacking energy: -219.807 Base-Backbone interact. energy: -0.279 local terms energy: -201.679748 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -665.422750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.422750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.422750 (E_RNA) where: Base-Base interactions energy: -477.884 where: short stacking energy: -195.982 Base-Backbone interact. energy: 0.910 local terms energy: -188.449252 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -652.792685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.792685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.792685 (E_RNA) where: Base-Base interactions energy: -453.105 where: short stacking energy: -200.549 Base-Backbone interact. energy: -0.145 local terms energy: -199.543224 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -57.270 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: 331 Temperature: 1.100000 Total energy: -600.234714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234714 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.193 local terms energy: -169.834362 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -522.925193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.925193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.925193 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.400 local terms energy: -159.644201 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -20.079 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -507.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.437226 (E_RNA) where: Base-Base interactions energy: -333.499 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.956 local terms energy: -172.981764 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -394.158524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.158524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.158524 (E_RNA) where: Base-Base interactions energy: -262.614 where: short stacking energy: -94.706 Base-Backbone interact. energy: 1.437 local terms energy: -132.981328 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -13.235 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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -263.874981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.874981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.874981 (E_RNA) where: Base-Base interactions energy: -138.915 where: short stacking energy: -84.954 Base-Backbone interact. energy: 0.207 local terms energy: -125.166701 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -219.308304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.308304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.308304 (E_RNA) where: Base-Base interactions energy: -92.595 where: short stacking energy: -47.783 Base-Backbone interact. energy: -0.881 local terms energy: -125.832132 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: 2.934 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -706.264160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.264160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.264160 (E_RNA) where: Base-Base interactions energy: -495.271 where: short stacking energy: -225.341 Base-Backbone interact. energy: -0.168 local terms energy: -210.824343 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -667.739989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.739989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.739989 (E_RNA) where: Base-Base interactions energy: -470.500 where: short stacking energy: -198.554 Base-Backbone interact. energy: 0.313 local terms energy: -197.553505 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -56.049 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: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -662.400797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.400797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.400797 (E_RNA) where: Base-Base interactions energy: -472.404 where: short stacking energy: -205.197 Base-Backbone interact. energy: -0.728 local terms energy: -189.269403 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -53.896 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -643.125129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.125129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.125129 (E_RNA) where: Base-Base interactions energy: -465.012 where: short stacking energy: -186.827 Base-Backbone interact. energy: -0.557 local terms energy: -177.555974 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -598.541207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541207 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -181.335 Base-Backbone interact. energy: -0.838 local terms energy: -170.487605 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.404310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.404310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.404310 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.506 local terms energy: -178.045371 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -488.266407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.266407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.266407 (E_RNA) where: Base-Base interactions energy: -328.397 where: short stacking energy: -129.852 Base-Backbone interact. energy: 1.726 local terms energy: -161.594655 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -356.149893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.149893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149893 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.324 local terms energy: -132.150852 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -15.790 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -265.027053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.027053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.027053 (E_RNA) where: Base-Base interactions energy: -150.676 where: short stacking energy: -92.321 Base-Backbone interact. energy: -1.291 local terms energy: -113.059621 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -206.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.078673 (E_RNA) where: Base-Base interactions energy: -108.108 where: short stacking energy: -68.772 Base-Backbone interact. energy: -0.184 local terms energy: -97.786217 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -714.763415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.763415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.763415 (E_RNA) where: Base-Base interactions energy: -498.430 where: short stacking energy: -222.541 Base-Backbone interact. energy: -1.616 local terms energy: -214.717659 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -678.215365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.215365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.215365 (E_RNA) where: Base-Base interactions energy: -490.381 where: short stacking energy: -211.766 Base-Backbone interact. energy: -0.935 local terms energy: -186.899066 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -59.731 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: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -659.611221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.611221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.611221 (E_RNA) where: Base-Base interactions energy: -457.588 where: short stacking energy: -202.035 Base-Backbone interact. energy: -1.143 local terms energy: -200.879797 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -645.614277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.614277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.614277 (E_RNA) where: Base-Base interactions energy: -451.416 where: short stacking energy: -182.532 Base-Backbone interact. energy: -2.201 local terms energy: -191.996586 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -45.465 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: 333 Temperature: 1.100000 Total energy: -610.475515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.475515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475515 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -185.078 Base-Backbone interact. energy: 0.031 local terms energy: -164.057676 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -564.369889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369889 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -183.181 Base-Backbone interact. energy: 0.152 local terms energy: -172.471915 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -470.546298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.546298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546298 (E_RNA) where: Base-Base interactions energy: -303.861 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.359 local terms energy: -166.325861 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -35.738 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -388.345561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.345561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.345561 (E_RNA) where: Base-Base interactions energy: -241.397 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.563 local terms energy: -146.385376 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -282.100342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.100342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.100342 (E_RNA) where: Base-Base interactions energy: -167.616 where: short stacking energy: -91.261 Base-Backbone interact. energy: 3.494 local terms energy: -117.978498 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -171.350953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.350953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.350953 (E_RNA) where: Base-Base interactions energy: -53.146 where: short stacking energy: -43.498 Base-Backbone interact. energy: 4.138 local terms energy: -122.342423 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -706.733718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.733718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.733718 (E_RNA) where: Base-Base interactions energy: -494.807 where: short stacking energy: -219.001 Base-Backbone interact. energy: -0.003 local terms energy: -211.923480 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -689.987479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.987479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.987479 (E_RNA) where: Base-Base interactions energy: -492.025 where: short stacking energy: -226.659 Base-Backbone interact. energy: -0.280 local terms energy: -197.683118 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -62.342 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: 334 Temperature: 1.000000 Total energy: -679.156989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.156989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.156989 (E_RNA) where: Base-Base interactions energy: -479.112 where: short stacking energy: -195.617 Base-Backbone interact. energy: -0.574 local terms energy: -199.471598 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -637.514984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.514984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.514984 (E_RNA) where: Base-Base interactions energy: -453.706 where: short stacking energy: -194.263 Base-Backbone interact. energy: -0.019 local terms energy: -183.789333 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -606.047238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047238 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -179.573 Base-Backbone interact. energy: 2.622 local terms energy: -173.780835 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -556.891491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.891491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891491 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -183.551 Base-Backbone interact. energy: 1.630 local terms energy: -171.363992 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -45.264 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -479.514601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.514601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514601 (E_RNA) where: Base-Base interactions energy: -317.730 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.302 local terms energy: -161.482198 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -361.447684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.447684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.447684 (E_RNA) where: Base-Base interactions energy: -208.990 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.269 local terms energy: -152.189411 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -266.107836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.107836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.107836 (E_RNA) where: Base-Base interactions energy: -164.370 where: short stacking energy: -73.341 Base-Backbone interact. energy: 1.015 local terms energy: -102.752389 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: 10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -197.743255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.743255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.743255 (E_RNA) where: Base-Base interactions energy: -89.005 where: short stacking energy: -84.611 Base-Backbone interact. energy: 1.729 local terms energy: -110.467238 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -9.114 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -718.034590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.034590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.034590 (E_RNA) where: Base-Base interactions energy: -494.617 where: short stacking energy: -223.912 Base-Backbone interact. energy: -1.264 local terms energy: -222.153369 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -65.483 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -673.972157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.972157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.972157 (E_RNA) where: Base-Base interactions energy: -472.546 where: short stacking energy: -204.324 Base-Backbone interact. energy: -0.881 local terms energy: -200.544761 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -668.500013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.500013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.500013 (E_RNA) where: Base-Base interactions energy: -488.396 where: short stacking energy: -198.962 Base-Backbone interact. energy: -1.037 local terms energy: -179.067039 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -638.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.858916 (E_RNA) where: Base-Base interactions energy: -451.064 where: short stacking energy: -187.276 Base-Backbone interact. energy: -0.600 local terms energy: -187.194748 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -53.744 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: 335 Temperature: 1.100000 Total energy: -602.648809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648809 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -183.990 Base-Backbone interact. energy: -1.735 local terms energy: -180.010261 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -569.614925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.614925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614925 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -186.828 Base-Backbone interact. energy: -0.324 local terms energy: -197.527562 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -478.785296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.785296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.785296 (E_RNA) where: Base-Base interactions energy: -336.486 where: short stacking energy: -142.243 Base-Backbone interact. energy: -1.040 local terms energy: -141.259358 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -378.297886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.297886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.297886 (E_RNA) where: Base-Base interactions energy: -226.139 where: short stacking energy: -125.064 Base-Backbone interact. energy: 1.233 local terms energy: -153.391325 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -261.414911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.414911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.414911 (E_RNA) where: Base-Base interactions energy: -142.145 where: short stacking energy: -90.433 Base-Backbone interact. energy: -1.509 local terms energy: -117.761053 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -12.263 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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -191.074655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.074655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.074655 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -77.321 Base-Backbone interact. energy: -1.235 local terms energy: -99.090331 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -720.967315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.967315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.967315 (E_RNA) where: Base-Base interactions energy: -505.259 where: short stacking energy: -219.159 Base-Backbone interact. energy: -0.586 local terms energy: -215.122587 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -675.457906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.457906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.457906 (E_RNA) where: Base-Base interactions energy: -460.175 where: short stacking energy: -190.870 Base-Backbone interact. energy: -0.530 local terms energy: -214.752489 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -649.246594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.246594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.246594 (E_RNA) where: Base-Base interactions energy: -470.371 where: short stacking energy: -187.525 Base-Backbone interact. energy: -0.904 local terms energy: -177.971475 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -625.181099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.181099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.181099 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -185.354 Base-Backbone interact. energy: 0.191 local terms energy: -187.519836 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -602.497437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497437 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.431 local terms energy: -181.705965 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -47.159 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -575.921538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.921538 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -186.659 Base-Backbone interact. energy: -1.762 local terms energy: -178.143235 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -536.925541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.925541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.925541 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -163.100 Base-Backbone interact. energy: 2.224 local terms energy: -172.455341 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -386.852173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.852173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.852173 (E_RNA) where: Base-Base interactions energy: -254.146 where: short stacking energy: -113.617 Base-Backbone interact. energy: -0.879 local terms energy: -131.827369 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -19.932 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -236.634551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.634551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634551 (E_RNA) where: Base-Base interactions energy: -125.501 where: short stacking energy: -69.297 Base-Backbone interact. energy: 1.935 local terms energy: -113.068684 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -19.218 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -202.290937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.290937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.290937 (E_RNA) where: Base-Base interactions energy: -72.560 where: short stacking energy: -71.200 Base-Backbone interact. energy: 0.325 local terms energy: -130.056710 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -711.802303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.802303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.802303 (E_RNA) where: Base-Base interactions energy: -497.832 where: short stacking energy: -224.693 Base-Backbone interact. energy: -0.543 local terms energy: -213.427653 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -66.111 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -669.896566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.896566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.896566 (E_RNA) where: Base-Base interactions energy: -476.017 where: short stacking energy: -191.216 Base-Backbone interact. energy: -0.376 local terms energy: -193.503840 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -645.194319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.194319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.194319 (E_RNA) where: Base-Base interactions energy: -452.649 where: short stacking energy: -194.657 Base-Backbone interact. energy: -0.628 local terms energy: -191.917218 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -635.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.298752 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -180.152 Base-Backbone interact. energy: -1.404 local terms energy: -193.303127 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -604.843831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843831 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -183.262 Base-Backbone interact. energy: -1.783 local terms energy: -188.670754 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -46.645 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: 337 Temperature: 1.150000 Total energy: -560.016338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016338 (E_RNA) where: Base-Base interactions energy: -380.578 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.073 local terms energy: -179.365410 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.965 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -556.876683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876683 (E_RNA) where: Base-Base interactions energy: -400.558 where: short stacking energy: -174.160 Base-Backbone interact. energy: -1.160 local terms energy: -155.158407 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -44.229 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -374.599908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.599908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.599908 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -105.177 Base-Backbone interact. energy: -1.361 local terms energy: -135.394310 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -272.565106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.565106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.565106 (E_RNA) where: Base-Base interactions energy: -155.907 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.214 local terms energy: -116.443409 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -233.894932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.894932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.894932 (E_RNA) where: Base-Base interactions energy: -127.225 where: short stacking energy: -52.663 Base-Backbone interact. energy: -0.816 local terms energy: -105.853968 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -4.856 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -709.508877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.508877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.508877 (E_RNA) where: Base-Base interactions energy: -492.884 where: short stacking energy: -219.443 Base-Backbone interact. energy: -0.746 local terms energy: -215.878947 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -66.048 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -673.456919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.456919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.456919 (E_RNA) where: Base-Base interactions energy: -474.291 where: short stacking energy: -197.481 Base-Backbone interact. energy: -1.340 local terms energy: -197.825266 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -48.065 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -634.997730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.997730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.997730 (E_RNA) where: Base-Base interactions energy: -446.786 where: short stacking energy: -189.056 Base-Backbone interact. energy: -1.095 local terms energy: -187.116963 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -637.527863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.527863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.527863 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -202.394 Base-Backbone interact. energy: -1.420 local terms energy: -189.493775 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -610.937752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.937752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.937752 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -193.184 Base-Backbone interact. energy: -0.886 local terms energy: -188.164511 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -551.863221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.863221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.863221 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.282 local terms energy: -163.773507 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -25.199 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -548.437632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437632 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.261 local terms energy: -164.501652 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -373.420323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.420323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.420323 (E_RNA) where: Base-Base interactions energy: -238.001 where: short stacking energy: -137.509 Base-Backbone interact. energy: 1.799 local terms energy: -137.218245 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -250.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.814019 (E_RNA) where: Base-Base interactions energy: -135.465 where: short stacking energy: -89.748 Base-Backbone interact. energy: -0.546 local terms energy: -114.803031 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -271.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866551 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -92.034 Base-Backbone interact. energy: -0.256 local terms energy: -110.672285 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -11.000 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -705.776281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.776281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.776281 (E_RNA) where: Base-Base interactions energy: -493.991 where: short stacking energy: -233.743 Base-Backbone interact. energy: -0.162 local terms energy: -211.623828 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -65.285 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -679.819666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.819666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.819666 (E_RNA) where: Base-Base interactions energy: -484.978 where: short stacking energy: -192.925 Base-Backbone interact. energy: 0.102 local terms energy: -194.943283 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -631.436081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.436081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.436081 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -191.018 Base-Backbone interact. energy: -0.579 local terms energy: -196.346342 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -628.400593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.400593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.400593 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -196.793 Base-Backbone interact. energy: -0.372 local terms energy: -189.097658 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -56.481 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: 339 Temperature: 1.100000 Total energy: -618.841017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.841017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.841017 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -181.239 Base-Backbone interact. energy: -1.195 local terms energy: -190.821372 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -560.643743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.643743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643743 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -187.366 Base-Backbone interact. energy: -0.664 local terms energy: -172.050948 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -596.430733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.430733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430733 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -185.679 Base-Backbone interact. energy: -0.121 local terms energy: -177.122445 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -53.880 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -280.063563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.063563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.063563 (E_RNA) where: Base-Base interactions energy: -148.090 where: short stacking energy: -99.559 Base-Backbone interact. energy: -0.162 local terms energy: -131.811998 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -339.422156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.422156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.422156 (E_RNA) where: Base-Base interactions energy: -207.879 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.521 local terms energy: -131.022042 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -20.705 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -278.920283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.920283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.920283 (E_RNA) where: Base-Base interactions energy: -174.335 where: short stacking energy: -76.729 Base-Backbone interact. energy: 0.994 local terms energy: -105.579409 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -16.116 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -700.577534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.577534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.577534 (E_RNA) where: Base-Base interactions energy: -491.438 where: short stacking energy: -220.267 Base-Backbone interact. energy: -0.732 local terms energy: -208.407839 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -670.556164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.556164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.556164 (E_RNA) where: Base-Base interactions energy: -481.061 where: short stacking energy: -188.641 Base-Backbone interact. energy: -0.864 local terms energy: -188.631439 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -53.805 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -633.737864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.737864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.737864 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -192.297 Base-Backbone interact. energy: -0.402 local terms energy: -192.525272 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -52.753 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -628.230407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.230407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.230407 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -186.810 Base-Backbone interact. energy: -1.703 local terms energy: -187.272603 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -600.269041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269041 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -179.632 Base-Backbone interact. energy: -0.595 local terms energy: -179.788266 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -559.605232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.605232 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -177.492 Base-Backbone interact. energy: 1.050 local terms energy: -184.007047 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -571.724566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724566 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -178.741 Base-Backbone interact. energy: 0.070 local terms energy: -174.785930 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -45.955 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -258.063996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.063996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.063996 (E_RNA) where: Base-Base interactions energy: -119.502 where: short stacking energy: -90.858 Base-Backbone interact. energy: -0.321 local terms energy: -138.241581 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -16.363 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -351.485360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.485360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.485360 (E_RNA) where: Base-Base interactions energy: -212.784 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.365 local terms energy: -138.335990 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -248.146538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.146538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.146538 (E_RNA) where: Base-Base interactions energy: -148.684 where: short stacking energy: -93.205 Base-Backbone interact. energy: 2.679 local terms energy: -102.141523 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -710.446654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.446654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.446654 (E_RNA) where: Base-Base interactions energy: -502.667 where: short stacking energy: -221.291 Base-Backbone interact. energy: -0.401 local terms energy: -207.378010 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -68.484 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -675.973646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.973646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.973646 (E_RNA) where: Base-Base interactions energy: -464.371 where: short stacking energy: -198.436 Base-Backbone interact. energy: -0.336 local terms energy: -211.266811 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -56.311 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -654.622136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.622136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.622136 (E_RNA) where: Base-Base interactions energy: -449.605 where: short stacking energy: -199.455 Base-Backbone interact. energy: -1.333 local terms energy: -203.684265 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -626.333086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.333086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.333086 (E_RNA) where: Base-Base interactions energy: -445.577 where: short stacking energy: -198.499 Base-Backbone interact. energy: -2.508 local terms energy: -178.247826 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -52.923 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -603.715743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715743 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.097 local terms energy: -159.283307 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -558.137326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.137326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137326 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -165.556 Base-Backbone interact. energy: 0.272 local terms energy: -175.049298 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -529.960506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.960506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.960506 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.216 local terms energy: -160.869856 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -39.641 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -371.897597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.897597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897597 (E_RNA) where: Base-Base interactions energy: -227.414 where: short stacking energy: -114.845 Base-Backbone interact. energy: -1.133 local terms energy: -143.350567 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -201.504291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.504291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.504291 (E_RNA) where: Base-Base interactions energy: -82.746 where: short stacking energy: -56.301 Base-Backbone interact. energy: -0.649 local terms energy: -118.109614 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -260.951787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.951787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.951787 (E_RNA) where: Base-Base interactions energy: -139.671 where: short stacking energy: -92.088 Base-Backbone interact. energy: 1.596 local terms energy: -122.876773 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -686.160418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.160418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.160418 (E_RNA) where: Base-Base interactions energy: -489.715 where: short stacking energy: -196.171 Base-Backbone interact. energy: -0.310 local terms energy: -196.135548 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -707.944924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.944924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.944924 (E_RNA) where: Base-Base interactions energy: -497.082 where: short stacking energy: -218.147 Base-Backbone interact. energy: -0.005 local terms energy: -210.857860 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -649.949236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.949236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.949236 (E_RNA) where: Base-Base interactions energy: -451.607 where: short stacking energy: -196.535 Base-Backbone interact. energy: -0.233 local terms energy: -198.108987 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -56.602 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -617.822704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.822704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.822704 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -187.799 Base-Backbone interact. energy: -0.676 local terms energy: -181.384888 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -47.780 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -558.623649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623649 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -185.143 Base-Backbone interact. energy: -0.089 local terms energy: -168.219237 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -539.661288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.661288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.661288 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.744 local terms energy: -179.269605 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -531.236456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.236456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.236456 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -176.385 Base-Backbone interact. energy: -1.754 local terms energy: -169.109058 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -373.143131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.143131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.143131 (E_RNA) where: Base-Base interactions energy: -233.249 where: short stacking energy: -116.642 Base-Backbone interact. energy: -2.372 local terms energy: -137.521963 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -285.075469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.075469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.075469 (E_RNA) where: Base-Base interactions energy: -154.329 where: short stacking energy: -102.323 Base-Backbone interact. energy: 1.206 local terms energy: -131.952413 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -17.414 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: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -254.687708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.687708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.687708 (E_RNA) where: Base-Base interactions energy: -147.447 where: short stacking energy: -79.955 Base-Backbone interact. energy: -2.003 local terms energy: -105.237278 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -680.622872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.622872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.622872 (E_RNA) where: Base-Base interactions energy: -486.480 where: short stacking energy: -196.043 Base-Backbone interact. energy: -1.340 local terms energy: -192.802679 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -692.812770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.812770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.812770 (E_RNA) where: Base-Base interactions energy: -483.544 where: short stacking energy: -204.882 Base-Backbone interact. energy: 0.190 local terms energy: -209.458046 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -63.447 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -651.897835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.897835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.897835 (E_RNA) where: Base-Base interactions energy: -457.545 where: short stacking energy: -197.799 Base-Backbone interact. energy: 0.660 local terms energy: -195.012391 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -624.783854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.783854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.783854 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -190.434 Base-Backbone interact. energy: -1.628 local terms energy: -186.781232 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -601.958419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958419 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -193.209 Base-Backbone interact. energy: -0.449 local terms energy: -178.533706 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -55.143 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -551.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.873945 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -186.558 Base-Backbone interact. energy: -1.010 local terms energy: -180.349910 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -54.459 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -555.438154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.438154 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.208 local terms energy: -172.555572 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -361.275788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.275788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.275788 (E_RNA) where: Base-Base interactions energy: -228.754 where: short stacking energy: -115.152 Base-Backbone interact. energy: -1.781 local terms energy: -130.740868 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -14.427 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -293.398871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.398871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.398871 (E_RNA) where: Base-Base interactions energy: -153.848 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.824 local terms energy: -138.727108 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -17.500 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -320.697766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.697766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.697766 (E_RNA) where: Base-Base interactions energy: -196.577 where: short stacking energy: -92.763 Base-Backbone interact. energy: 1.744 local terms energy: -125.864505 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -693.124810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.124810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.124810 (E_RNA) where: Base-Base interactions energy: -488.242 where: short stacking energy: -213.204 Base-Backbone interact. energy: -0.337 local terms energy: -204.546298 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -675.321050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.321050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.321050 (E_RNA) where: Base-Base interactions energy: -483.359 where: short stacking energy: -199.554 Base-Backbone interact. energy: -0.891 local terms energy: -191.071126 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -57.220 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -642.984645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.984645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.984645 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -192.403 Base-Backbone interact. energy: 0.450 local terms energy: -197.843644 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -55.648 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -638.673901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.673901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.673901 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -188.735 Base-Backbone interact. energy: 0.025 local terms energy: -209.374185 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -611.227251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227251 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -190.645 Base-Backbone interact. energy: -1.878 local terms energy: -188.024964 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -554.670246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670246 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -164.481 Base-Backbone interact. energy: 0.082 local terms energy: -174.681705 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.715369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.715369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715369 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.700 local terms energy: -168.086966 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -389.864081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.864081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.864081 (E_RNA) where: Base-Base interactions energy: -247.419 where: short stacking energy: -127.659 Base-Backbone interact. energy: 0.551 local terms energy: -142.995982 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -285.690165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.690165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.690165 (E_RNA) where: Base-Base interactions energy: -160.108 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.333 local terms energy: -125.249386 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -247.120551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.120551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.120551 (E_RNA) where: Base-Base interactions energy: -121.854 where: short stacking energy: -65.045 Base-Backbone interact. energy: 5.383 local terms energy: -130.649195 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -4.581 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -700.982036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.982036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.982036 (E_RNA) where: Base-Base interactions energy: -490.474 where: short stacking energy: -211.498 Base-Backbone interact. energy: -1.642 local terms energy: -208.865523 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -58.728 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -670.785761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.785761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.785761 (E_RNA) where: Base-Base interactions energy: -484.945 where: short stacking energy: -203.549 Base-Backbone interact. energy: -1.164 local terms energy: -184.677350 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -640.507255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.507255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.507255 (E_RNA) where: Base-Base interactions energy: -454.298 where: short stacking energy: -198.708 Base-Backbone interact. energy: -0.559 local terms energy: -185.650792 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -51.179 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -642.814797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.814797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.814797 (E_RNA) where: Base-Base interactions energy: -450.721 where: short stacking energy: -190.854 Base-Backbone interact. energy: -0.598 local terms energy: -191.495580 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -610.028138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.028138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.028138 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -200.433 Base-Backbone interact. energy: 0.308 local terms energy: -192.996526 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -54.570 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -588.788301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.788301 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -179.674 Base-Backbone interact. energy: -0.108 local terms energy: -174.322727 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -533.843694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.843694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.843694 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -183.282 Base-Backbone interact. energy: -0.975 local terms energy: -156.739168 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -51.038 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -478.897337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.897337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.897337 (E_RNA) where: Base-Base interactions energy: -315.465 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.319 local terms energy: -163.113337 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.297 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -271.481324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.481324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.481324 (E_RNA) where: Base-Base interactions energy: -143.889 where: short stacking energy: -100.700 Base-Backbone interact. energy: 0.105 local terms energy: -127.697900 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -19.584 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -248.285096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.285096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.285096 (E_RNA) where: Base-Base interactions energy: -137.442 where: short stacking energy: -77.967 Base-Backbone interact. energy: -0.649 local terms energy: -110.194796 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -693.517030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.517030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.517030 (E_RNA) where: Base-Base interactions energy: -485.682 where: short stacking energy: -197.385 Base-Backbone interact. energy: -0.922 local terms energy: -206.913068 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -59.503 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -699.599879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.599879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.599879 (E_RNA) where: Base-Base interactions energy: -490.272 where: short stacking energy: -216.517 Base-Backbone interact. energy: -0.001 local terms energy: -209.327459 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -62.082 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -650.165259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.165259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.165259 (E_RNA) where: Base-Base interactions energy: -442.432 where: short stacking energy: -192.745 Base-Backbone interact. energy: -1.605 local terms energy: -206.128389 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -622.542682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.542682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.542682 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -180.708 Base-Backbone interact. energy: -0.930 local terms energy: -198.705452 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -51.501 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: 346 Temperature: 1.100000 Total energy: -587.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491681 (E_RNA) where: Base-Base interactions energy: -401.370 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.675 local terms energy: -185.446793 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -573.602788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.602788 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -186.368 Base-Backbone interact. energy: -0.044 local terms energy: -175.956650 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -533.696825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696825 (E_RNA) where: Base-Base interactions energy: -351.619 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.659 local terms energy: -181.419363 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -42.924 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -462.115932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.115932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.115932 (E_RNA) where: Base-Base interactions energy: -306.286 where: short stacking energy: -136.484 Base-Backbone interact. energy: -2.360 local terms energy: -153.470369 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -262.880383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.880383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.880383 (E_RNA) where: Base-Base interactions energy: -141.007 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.430 local terms energy: -121.443397 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -248.252943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.252943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.252943 (E_RNA) where: Base-Base interactions energy: -141.396 where: short stacking energy: -69.990 Base-Backbone interact. energy: 0.328 local terms energy: -107.185126 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -673.756821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.756821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.756821 (E_RNA) where: Base-Base interactions energy: -485.360 where: short stacking energy: -206.366 Base-Backbone interact. energy: -0.550 local terms energy: -187.847331 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -57.065 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -695.111149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.111149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.111149 (E_RNA) where: Base-Base interactions energy: -478.758 where: short stacking energy: -212.248 Base-Backbone interact. energy: -1.675 local terms energy: -214.677915 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -662.287814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.287814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.287814 (E_RNA) where: Base-Base interactions energy: -463.455 where: short stacking energy: -213.913 Base-Backbone interact. energy: -0.058 local terms energy: -198.775600 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -621.537689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.537689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.537689 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -191.133 Base-Backbone interact. energy: -0.643 local terms energy: -191.656948 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -622.621854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.621854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.621854 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -183.201 Base-Backbone interact. energy: -1.324 local terms energy: -180.137142 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.279 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.078384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078384 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.101 local terms energy: -177.850965 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -47.949 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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -543.066600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066600 (E_RNA) where: Base-Base interactions energy: -357.916 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.163 local terms energy: -184.987981 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.867 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -461.265226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.265226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.265226 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -150.008 Base-Backbone interact. energy: -1.301 local terms energy: -135.643744 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -23.036 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -246.846755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.846755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.846755 (E_RNA) where: Base-Base interactions energy: -128.570 where: short stacking energy: -71.618 Base-Backbone interact. energy: -2.200 local terms energy: -116.076240 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -296.180625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.180625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.180625 (E_RNA) where: Base-Base interactions energy: -181.695 where: short stacking energy: -100.924 Base-Backbone interact. energy: 0.553 local terms energy: -115.037987 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -693.379179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.379179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.379179 (E_RNA) where: Base-Base interactions energy: -482.530 where: short stacking energy: -205.204 Base-Backbone interact. energy: -1.084 local terms energy: -209.765189 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -50.083 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -686.913547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.913547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.913547 (E_RNA) where: Base-Base interactions energy: -485.717 where: short stacking energy: -219.636 Base-Backbone interact. energy: -0.242 local terms energy: -200.954702 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -656.848410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.848410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.848410 (E_RNA) where: Base-Base interactions energy: -453.087 where: short stacking energy: -210.153 Base-Backbone interact. energy: 0.692 local terms energy: -204.453196 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -607.554526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.554526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.554526 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -181.542 Base-Backbone interact. energy: -0.900 local terms energy: -184.248423 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -47.790 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -622.570511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.570511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.570511 (E_RNA) where: Base-Base interactions energy: -450.351 where: short stacking energy: -185.715 Base-Backbone interact. energy: -1.023 local terms energy: -171.196776 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -615.670986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.670986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.670986 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -185.471 Base-Backbone interact. energy: -0.055 local terms energy: -182.312401 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -481.950571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.950571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.950571 (E_RNA) where: Base-Base interactions energy: -314.984 where: short stacking energy: -157.788 Base-Backbone interact. energy: -1.248 local terms energy: -165.718596 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -508.906067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.906067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.906067 (E_RNA) where: Base-Base interactions energy: -337.111 where: short stacking energy: -156.761 Base-Backbone interact. energy: -1.205 local terms energy: -170.590131 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -300.623227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.623227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.623227 (E_RNA) where: Base-Base interactions energy: -180.902 where: short stacking energy: -99.261 Base-Backbone interact. energy: 0.089 local terms energy: -119.810547 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -10.532 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -254.687934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.687934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.687934 (E_RNA) where: Base-Base interactions energy: -135.775 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.550 local terms energy: -118.362835 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -693.706320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.706320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.706320 (E_RNA) where: Base-Base interactions energy: -484.484 where: short stacking energy: -201.779 Base-Backbone interact. energy: -1.779 local terms energy: -207.444129 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -670.525919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.525919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.525919 (E_RNA) where: Base-Base interactions energy: -459.518 where: short stacking energy: -213.711 Base-Backbone interact. energy: -2.061 local terms energy: -208.946286 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -58.129 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -676.832751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.832751 (E_RNA) where: Base-Base interactions energy: -473.740 where: short stacking energy: -211.907 Base-Backbone interact. energy: -0.621 local terms energy: -202.472376 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -62.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -641.343390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.343390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.343390 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -197.390 Base-Backbone interact. energy: -1.419 local terms energy: -193.004722 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -589.851944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851944 (E_RNA) where: Base-Base interactions energy: -436.740 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.857 local terms energy: -152.255597 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -611.046396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.046396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.046396 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -183.015 Base-Backbone interact. energy: -0.743 local terms energy: -188.403070 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -54.088 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -445.137740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.137740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.137740 (E_RNA) where: Base-Base interactions energy: -291.193 where: short stacking energy: -146.195 Base-Backbone interact. energy: 1.009 local terms energy: -154.954288 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -514.381877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.381877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.381877 (E_RNA) where: Base-Base interactions energy: -344.282 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.531 local terms energy: -169.569217 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -272.689292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.689292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.689292 (E_RNA) where: Base-Base interactions energy: -157.343 where: short stacking energy: -77.046 Base-Backbone interact. energy: -1.880 local terms energy: -113.466163 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -1.522 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -246.616623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.616623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.616623 (E_RNA) where: Base-Base interactions energy: -128.875 where: short stacking energy: -81.055 Base-Backbone interact. energy: 0.187 local terms energy: -117.928944 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -691.719349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.719349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.719349 (E_RNA) where: Base-Base interactions energy: -499.417 where: short stacking energy: -198.636 Base-Backbone interact. energy: -0.545 local terms energy: -191.757929 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -56.580 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -659.120586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.120586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.120586 (E_RNA) where: Base-Base interactions energy: -463.233 where: short stacking energy: -197.624 Base-Backbone interact. energy: -0.593 local terms energy: -195.294059 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -60.575 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -687.341541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.341541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.341541 (E_RNA) where: Base-Base interactions energy: -481.353 where: short stacking energy: -225.905 Base-Backbone interact. energy: 0.512 local terms energy: -206.500514 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -627.457168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457168 (E_RNA) where: Base-Base interactions energy: -453.954 where: short stacking energy: -187.927 Base-Backbone interact. energy: -1.173 local terms energy: -172.331050 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -43.072 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -600.176787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.176787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.176787 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -171.278 Base-Backbone interact. energy: -1.002 local terms energy: -178.157388 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -41.876 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -619.817948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.817948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.817948 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -188.479 Base-Backbone interact. energy: -0.831 local terms energy: -180.053583 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.603 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -511.290779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.290779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290779 (E_RNA) where: Base-Base interactions energy: -343.099 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.242 local terms energy: -167.949910 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -436.530727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.530727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.530727 (E_RNA) where: Base-Base interactions energy: -291.945 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.419 local terms energy: -144.167312 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -256.773603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.773603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.773603 (E_RNA) where: Base-Base interactions energy: -131.672 where: short stacking energy: -82.638 Base-Backbone interact. energy: -0.261 local terms energy: -124.841014 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -263.515070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.515070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.515070 (E_RNA) where: Base-Base interactions energy: -133.737 where: short stacking energy: -73.962 Base-Backbone interact. energy: -1.221 local terms energy: -128.557422 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -688.771269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.771269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.771269 (E_RNA) where: Base-Base interactions energy: -488.622 where: short stacking energy: -205.236 Base-Backbone interact. energy: -0.712 local terms energy: -199.437366 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -700.006903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.006903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.006903 (E_RNA) where: Base-Base interactions energy: -487.776 where: short stacking energy: -221.401 Base-Backbone interact. energy: -0.155 local terms energy: -212.075149 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -652.466382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.466382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.466382 (E_RNA) where: Base-Base interactions energy: -450.056 where: short stacking energy: -201.595 Base-Backbone interact. energy: -1.126 local terms energy: -201.284765 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -644.759172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.759172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.759172 (E_RNA) where: Base-Base interactions energy: -451.413 where: short stacking energy: -195.723 Base-Backbone interact. energy: -1.165 local terms energy: -192.181009 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -52.099 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -593.536495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.536495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.536495 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -173.708 Base-Backbone interact. energy: -1.385 local terms energy: -173.056831 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -625.941859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.941859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.941859 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.173 local terms energy: -185.960238 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -531.546768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.546768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.546768 (E_RNA) where: Base-Base interactions energy: -367.292 where: short stacking energy: -155.302 Base-Backbone interact. energy: -1.128 local terms energy: -163.126816 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -37.998 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -432.297065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.297065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.297065 (E_RNA) where: Base-Base interactions energy: -294.718 where: short stacking energy: -136.878 Base-Backbone interact. energy: 4.475 local terms energy: -142.054026 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -272.557261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.557261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.557261 (E_RNA) where: Base-Base interactions energy: -143.120 where: short stacking energy: -86.098 Base-Backbone interact. energy: -1.365 local terms energy: -128.072293 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -241.296991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.296991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.296991 (E_RNA) where: Base-Base interactions energy: -127.900 where: short stacking energy: -73.978 Base-Backbone interact. energy: -0.483 local terms energy: -112.914493 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -698.226297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.226297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.226297 (E_RNA) where: Base-Base interactions energy: -492.728 where: short stacking energy: -205.360 Base-Backbone interact. energy: -0.240 local terms energy: -205.258349 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -682.119648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.119648 (E_RNA) where: Base-Base interactions energy: -472.052 where: short stacking energy: -211.546 Base-Backbone interact. energy: -0.353 local terms energy: -209.714611 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -68.700 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -642.164250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.164250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.164250 (E_RNA) where: Base-Base interactions energy: -458.947 where: short stacking energy: -197.091 Base-Backbone interact. energy: 0.151 local terms energy: -183.367731 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -45.670 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -644.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.421995 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -202.706 Base-Backbone interact. energy: -0.309 local terms energy: -205.294393 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -59.879 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -621.530224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.530224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.530224 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -185.794 Base-Backbone interact. energy: -0.483 local terms energy: -179.751026 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -592.266516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.266516 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -177.444 Base-Backbone interact. energy: -0.358 local terms energy: -164.376053 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.573 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -560.160968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.160968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160968 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.170 local terms energy: -186.857622 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -447.973018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.973018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.973018 (E_RNA) where: Base-Base interactions energy: -293.526 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.840 local terms energy: -153.607527 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -294.554594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.554594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.554594 (E_RNA) where: Base-Base interactions energy: -173.782 where: short stacking energy: -87.189 Base-Backbone interact. energy: 0.998 local terms energy: -121.769815 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -227.200613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.200613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.200613 (E_RNA) where: Base-Base interactions energy: -111.067 where: short stacking energy: -70.167 Base-Backbone interact. energy: -0.603 local terms energy: -115.531110 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -676.357137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.357137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.357137 (E_RNA) where: Base-Base interactions energy: -472.932 where: short stacking energy: -196.755 Base-Backbone interact. energy: -0.947 local terms energy: -202.477306 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -55.539 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -693.606652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.606652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.606652 (E_RNA) where: Base-Base interactions energy: -482.678 where: short stacking energy: -217.012 Base-Backbone interact. energy: -0.266 local terms energy: -210.662858 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -660.737629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.737629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.737629 (E_RNA) where: Base-Base interactions energy: -479.907 where: short stacking energy: -212.114 Base-Backbone interact. energy: -0.457 local terms energy: -180.373863 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -649.047767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.047767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.047767 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -193.526 Base-Backbone interact. energy: -0.032 local terms energy: -208.683284 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -61.402 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -640.858135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.858135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.858135 (E_RNA) where: Base-Base interactions energy: -458.011 where: short stacking energy: -192.323 Base-Backbone interact. energy: -0.329 local terms energy: -182.517723 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -599.727714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.727714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.727714 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -182.228 Base-Backbone interact. energy: -0.493 local terms energy: -164.804687 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -532.669624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.669624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.669624 (E_RNA) where: Base-Base interactions energy: -365.302 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.566 local terms energy: -166.802271 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -469.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.928920 (E_RNA) where: Base-Base interactions energy: -313.472 where: short stacking energy: -154.039 Base-Backbone interact. energy: -1.199 local terms energy: -155.258840 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -282.823181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.823181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.823181 (E_RNA) where: Base-Base interactions energy: -155.848 where: short stacking energy: -90.147 Base-Backbone interact. energy: -0.624 local terms energy: -126.351401 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -25.897 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -260.012430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.012430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.012430 (E_RNA) where: Base-Base interactions energy: -129.983 where: short stacking energy: -90.412 Base-Backbone interact. energy: 1.169 local terms energy: -131.198315 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -717.445331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.445331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.445331 (E_RNA) where: Base-Base interactions energy: -508.846 where: short stacking energy: -228.186 Base-Backbone interact. energy: -0.580 local terms energy: -208.019280 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -66.030 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -679.524602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.524602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.524602 (E_RNA) where: Base-Base interactions energy: -483.499 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.338 local terms energy: -195.687904 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -56.835 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -648.121549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.121549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.121549 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -200.908 Base-Backbone interact. energy: -1.464 local terms energy: -196.499082 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -653.777633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.777633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.777633 (E_RNA) where: Base-Base interactions energy: -460.949 where: short stacking energy: -196.254 Base-Backbone interact. energy: -0.211 local terms energy: -192.618215 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -54.285 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: 354 Temperature: 1.100000 Total energy: -594.671020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671020 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -191.500 Base-Backbone interact. energy: -0.835 local terms energy: -174.904561 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -589.648785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.648785 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -178.656 Base-Backbone interact. energy: -0.443 local terms energy: -167.962674 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -535.403690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.403690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.403690 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -184.867 Base-Backbone interact. energy: -0.051 local terms energy: -151.016682 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -459.757137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.757137 (E_RNA) where: Base-Base interactions energy: -320.693 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.806 local terms energy: -138.257445 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -29.387 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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -316.531976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.531976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.531976 (E_RNA) where: Base-Base interactions energy: -204.506 where: short stacking energy: -96.721 Base-Backbone interact. energy: 5.062 local terms energy: -117.087666 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -240.955412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.955412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.955412 (E_RNA) where: Base-Base interactions energy: -121.316 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.296 local terms energy: -119.343277 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -714.735647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.735647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.735647 (E_RNA) where: Base-Base interactions energy: -503.783 where: short stacking energy: -213.761 Base-Backbone interact. energy: -0.326 local terms energy: -210.626185 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -663.082138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.082138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.082138 (E_RNA) where: Base-Base interactions energy: -469.356 where: short stacking energy: -207.611 Base-Backbone interact. energy: 0.640 local terms energy: -194.366102 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -674.371981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.371981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.371981 (E_RNA) where: Base-Base interactions energy: -479.721 where: short stacking energy: -194.972 Base-Backbone interact. energy: -0.217 local terms energy: -194.434609 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -639.312009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.312009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.312009 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -210.231 Base-Backbone interact. energy: -0.019 local terms energy: -192.737868 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -597.577562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577562 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -179.503 Base-Backbone interact. energy: -0.488 local terms energy: -178.575870 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -600.658482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.658482 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.994 local terms energy: -175.198657 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -534.304811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.304811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.304811 (E_RNA) where: Base-Base interactions energy: -371.341 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.658 local terms energy: -162.305416 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -444.431716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.431716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.431716 (E_RNA) where: Base-Base interactions energy: -295.685 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.468 local terms energy: -148.278865 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -25.183 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -308.633021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.633021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.633021 (E_RNA) where: Base-Base interactions energy: -174.663 where: short stacking energy: -92.011 Base-Backbone interact. energy: -0.408 local terms energy: -133.561409 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -13.732 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -254.369834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.369834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.369834 (E_RNA) where: Base-Base interactions energy: -134.196 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.252 local terms energy: -119.922290 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -9.737 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -700.287616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.287616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.287616 (E_RNA) where: Base-Base interactions energy: -492.516 where: short stacking energy: -209.293 Base-Backbone interact. energy: -0.075 local terms energy: -207.696498 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -649.044138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.044138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.044138 (E_RNA) where: Base-Base interactions energy: -454.216 where: short stacking energy: -193.682 Base-Backbone interact. energy: -1.336 local terms energy: -193.491838 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -49.684 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: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -657.435596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.435596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.435596 (E_RNA) where: Base-Base interactions energy: -465.927 where: short stacking energy: -193.749 Base-Backbone interact. energy: 0.382 local terms energy: -191.889692 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -630.006687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.006687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.006687 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -201.509 Base-Backbone interact. energy: 2.287 local terms energy: -193.093894 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -572.225662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.225662 (E_RNA) where: Base-Base interactions energy: -379.433 where: short stacking energy: -170.543 Base-Backbone interact. energy: -1.038 local terms energy: -191.754992 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.850 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -589.290771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290771 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.331 local terms energy: -179.781639 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -544.239362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.239362 (E_RNA) where: Base-Base interactions energy: -358.581 where: short stacking energy: -179.212 Base-Backbone interact. energy: -0.877 local terms energy: -184.780525 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -452.420284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.420284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420284 (E_RNA) where: Base-Base interactions energy: -300.836 where: short stacking energy: -139.348 Base-Backbone interact. energy: 0.655 local terms energy: -152.239380 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -320.215174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.215174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.215174 (E_RNA) where: Base-Base interactions energy: -187.033 where: short stacking energy: -101.575 Base-Backbone interact. energy: -2.063 local terms energy: -131.119203 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -260.098918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.098918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.098918 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.189 local terms energy: -109.701573 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -710.302748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.302748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.302748 (E_RNA) where: Base-Base interactions energy: -505.099 where: short stacking energy: -218.806 Base-Backbone interact. energy: -0.406 local terms energy: -204.797621 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -660.325755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.325755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.325755 (E_RNA) where: Base-Base interactions energy: -460.743 where: short stacking energy: -197.647 Base-Backbone interact. energy: -1.879 local terms energy: -197.703185 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -55.087 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -648.804685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.804685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.804685 (E_RNA) where: Base-Base interactions energy: -461.897 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.770 local terms energy: -186.137743 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -638.001762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.001762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.001762 (E_RNA) where: Base-Base interactions energy: -444.699 where: short stacking energy: -191.394 Base-Backbone interact. energy: -0.047 local terms energy: -193.255347 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -584.708509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.708509 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.348 local terms energy: -169.604558 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -602.452714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.452714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452714 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -189.407 Base-Backbone interact. energy: -1.188 local terms energy: -173.324088 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -537.710662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.710662 (E_RNA) where: Base-Base interactions energy: -362.836 where: short stacking energy: -160.883 Base-Backbone interact. energy: -1.583 local terms energy: -173.291785 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -29.158 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -456.314518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.314518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.314518 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.118 local terms energy: -157.304776 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -313.274775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.274775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.274775 (E_RNA) where: Base-Base interactions energy: -190.457 where: short stacking energy: -90.254 Base-Backbone interact. energy: 2.427 local terms energy: -125.244872 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -241.423911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.423911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.423911 (E_RNA) where: Base-Base interactions energy: -121.121 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.194 local terms energy: -120.108787 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -6.672 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -703.151487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.151487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.151487 (E_RNA) where: Base-Base interactions energy: -493.773 where: short stacking energy: -205.955 Base-Backbone interact. energy: -0.641 local terms energy: -208.737159 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -60.801 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -662.458657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.458657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.458657 (E_RNA) where: Base-Base interactions energy: -452.179 where: short stacking energy: -188.684 Base-Backbone interact. energy: -2.541 local terms energy: -207.738709 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -648.102881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.102881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.102881 (E_RNA) where: Base-Base interactions energy: -457.971 where: short stacking energy: -209.226 Base-Backbone interact. energy: -0.252 local terms energy: -189.879672 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -648.426197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.426197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.426197 (E_RNA) where: Base-Base interactions energy: -462.938 where: short stacking energy: -192.514 Base-Backbone interact. energy: -0.373 local terms energy: -185.115484 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -588.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130632 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -167.820 Base-Backbone interact. energy: 0.598 local terms energy: -175.727327 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -43.294 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -577.813950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.813950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813950 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -186.145 Base-Backbone interact. energy: -0.644 local terms energy: -181.914054 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -526.231083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.231083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231083 (E_RNA) where: Base-Base interactions energy: -351.304 where: short stacking energy: -162.950 Base-Backbone interact. energy: -1.529 local terms energy: -173.398669 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -34.973 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: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -443.058768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.058768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.058768 (E_RNA) where: Base-Base interactions energy: -288.444 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.662 local terms energy: -153.952839 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -306.007090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.007090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.007090 (E_RNA) where: Base-Base interactions energy: -182.984 where: short stacking energy: -99.421 Base-Backbone interact. energy: -3.332 local terms energy: -119.691385 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -199.411253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.411253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.411253 (E_RNA) where: Base-Base interactions energy: -92.262 where: short stacking energy: -60.479 Base-Backbone interact. energy: 0.644 local terms energy: -107.792877 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -703.064332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.064332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.064332 (E_RNA) where: Base-Base interactions energy: -488.212 where: short stacking energy: -207.997 Base-Backbone interact. energy: -0.532 local terms energy: -214.320019 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -64.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -661.279070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.279070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.279070 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -202.183 Base-Backbone interact. energy: -2.625 local terms energy: -204.845259 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -60.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -664.484385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.484385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.484385 (E_RNA) where: Base-Base interactions energy: -467.893 where: short stacking energy: -206.458 Base-Backbone interact. energy: -0.534 local terms energy: -196.057899 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -644.911781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.911781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.911781 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -196.969 Base-Backbone interact. energy: -1.075 local terms energy: -188.799895 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -54.927 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -613.779070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.779070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779070 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -181.763 Base-Backbone interact. energy: -1.008 local terms energy: -190.159363 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -56.060 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -582.557677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557677 (E_RNA) where: Base-Base interactions energy: -403.718 where: short stacking energy: -184.144 Base-Backbone interact. energy: -0.846 local terms energy: -177.993969 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -521.060334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.060334 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.017 local terms energy: -167.966440 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -443.101871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.101871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.101871 (E_RNA) where: Base-Base interactions energy: -291.473 where: short stacking energy: -128.172 Base-Backbone interact. energy: -0.329 local terms energy: -151.300512 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -20.443 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -294.813913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.813913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.813913 (E_RNA) where: Base-Base interactions energy: -174.613 where: short stacking energy: -93.469 Base-Backbone interact. energy: 0.172 local terms energy: -120.373199 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -18.804 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -203.301910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.301910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.301910 (E_RNA) where: Base-Base interactions energy: -92.855 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.903 local terms energy: -109.543804 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -698.273624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.273624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.273624 (E_RNA) where: Base-Base interactions energy: -491.366 where: short stacking energy: -213.748 Base-Backbone interact. energy: -0.515 local terms energy: -206.392840 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -656.091546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.091546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.091546 (E_RNA) where: Base-Base interactions energy: -464.365 where: short stacking energy: -198.036 Base-Backbone interact. energy: 0.350 local terms energy: -192.077196 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -55.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -654.491012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.491012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.491012 (E_RNA) where: Base-Base interactions energy: -457.588 where: short stacking energy: -203.425 Base-Backbone interact. energy: -1.014 local terms energy: -195.888463 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -57.663 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: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -650.856385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.856385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.856385 (E_RNA) where: Base-Base interactions energy: -460.770 where: short stacking energy: -204.476 Base-Backbone interact. energy: -0.575 local terms energy: -189.510947 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -621.213747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.213747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.213747 (E_RNA) where: Base-Base interactions energy: -446.735 where: short stacking energy: -182.541 Base-Backbone interact. energy: -0.361 local terms energy: -174.117246 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -596.091898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.091898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091898 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -185.363 Base-Backbone interact. energy: -2.267 local terms energy: -162.250907 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -55.935 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -526.022114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.022114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022114 (E_RNA) where: Base-Base interactions energy: -357.276 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.332 local terms energy: -168.414624 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -436.414709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.414709 (E_RNA) where: Base-Base interactions energy: -300.807 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.422 local terms energy: -135.186321 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -28.409 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -344.938063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.938063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.938063 (E_RNA) where: Base-Base interactions energy: -208.848 where: short stacking energy: -114.337 Base-Backbone interact. energy: 2.774 local terms energy: -138.864137 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -200.173790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.173790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.173790 (E_RNA) where: Base-Base interactions energy: -103.657 where: short stacking energy: -61.541 Base-Backbone interact. energy: 2.884 local terms energy: -99.400394 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: 7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -715.096690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.096690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.096690 (E_RNA) where: Base-Base interactions energy: -500.461 where: short stacking energy: -224.245 Base-Backbone interact. energy: -0.937 local terms energy: -213.699017 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -60.785 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -654.837861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.837861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.837861 (E_RNA) where: Base-Base interactions energy: -453.341 where: short stacking energy: -200.819 Base-Backbone interact. energy: -0.819 local terms energy: -200.678479 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.281 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: 361 Temperature: 1.000000 Total energy: -645.718909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.718909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.718909 (E_RNA) where: Base-Base interactions energy: -447.699 where: short stacking energy: -189.196 Base-Backbone interact. energy: -1.836 local terms energy: -196.184424 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -648.343294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.343294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.343294 (E_RNA) where: Base-Base interactions energy: -449.970 where: short stacking energy: -187.029 Base-Backbone interact. energy: -0.731 local terms energy: -197.642566 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -604.794057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.794057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794057 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -202.245 Base-Backbone interact. energy: -0.511 local terms energy: -193.605548 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -531.519304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.519304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519304 (E_RNA) where: Base-Base interactions energy: -371.614 where: short stacking energy: -169.894 Base-Backbone interact. energy: 1.416 local terms energy: -161.321035 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -594.738361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738361 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -181.929 Base-Backbone interact. energy: -0.997 local terms energy: -188.048332 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -478.499471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.499471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499471 (E_RNA) where: Base-Base interactions energy: -320.956 where: short stacking energy: -157.670 Base-Backbone interact. energy: 3.706 local terms energy: -161.249740 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -45.363 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -331.967218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.967218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.967218 (E_RNA) where: Base-Base interactions energy: -213.906 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.862 local terms energy: -117.198739 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -201.642813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.642813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.642813 (E_RNA) where: Base-Base interactions energy: -94.139 where: short stacking energy: -83.857 Base-Backbone interact. energy: 1.441 local terms energy: -108.944674 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -674.930017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.930017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.930017 (E_RNA) where: Base-Base interactions energy: -465.951 where: short stacking energy: -196.587 Base-Backbone interact. energy: -2.934 local terms energy: -206.044995 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -58.914 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -689.750034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.750034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.750034 (E_RNA) where: Base-Base interactions energy: -485.405 where: short stacking energy: -222.575 Base-Backbone interact. energy: -0.003 local terms energy: -204.341704 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -64.523 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -646.283000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.283000 (E_RNA) where: Base-Base interactions energy: -452.351 where: short stacking energy: -193.340 Base-Backbone interact. energy: -0.329 local terms energy: -193.602502 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -632.218332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.218332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.218332 (E_RNA) where: Base-Base interactions energy: -450.169 where: short stacking energy: -181.593 Base-Backbone interact. energy: -0.224 local terms energy: -181.824469 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -584.307951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307951 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -183.466 Base-Backbone interact. energy: -0.477 local terms energy: -174.646269 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -538.439217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439217 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.921 local terms energy: -176.827587 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -578.134765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.134765 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.695 local terms energy: -183.089893 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -467.783273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.783273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.783273 (E_RNA) where: Base-Base interactions energy: -308.017 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.214 local terms energy: -159.552256 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -32.918 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -335.530697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.530697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.530697 (E_RNA) where: Base-Base interactions energy: -200.475 where: short stacking energy: -97.137 Base-Backbone interact. energy: -1.206 local terms energy: -133.849616 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -180.688987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.688987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.688987 (E_RNA) where: Base-Base interactions energy: -80.451 where: short stacking energy: -68.510 Base-Backbone interact. energy: -0.738 local terms energy: -99.500007 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -12.189 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: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -684.973048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.973048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.973048 (E_RNA) where: Base-Base interactions energy: -468.507 where: short stacking energy: -208.522 Base-Backbone interact. energy: -1.227 local terms energy: -215.238834 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -701.100885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.100885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.100885 (E_RNA) where: Base-Base interactions energy: -491.605 where: short stacking energy: -208.582 Base-Backbone interact. energy: -2.042 local terms energy: -207.453890 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -67.007 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -663.078629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.078629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.078629 (E_RNA) where: Base-Base interactions energy: -474.370 where: short stacking energy: -194.997 Base-Backbone interact. energy: 0.676 local terms energy: -189.384554 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -618.009828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.009828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.009828 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -204.659 Base-Backbone interact. energy: -0.045 local terms energy: -189.469603 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -619.209573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.209573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.209573 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -173.254 Base-Backbone interact. energy: -1.420 local terms energy: -180.081480 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -51.096 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: 363 Temperature: 1.150000 Total energy: -581.093194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.093194 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -180.793 Base-Backbone interact. energy: -1.898 local terms energy: -175.647830 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -533.720594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.720594 (E_RNA) where: Base-Base interactions energy: -361.891 where: short stacking energy: -160.459 Base-Backbone interact. energy: -1.476 local terms energy: -170.353945 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -470.232869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.232869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.232869 (E_RNA) where: Base-Base interactions energy: -315.649 where: short stacking energy: -127.114 Base-Backbone interact. energy: 0.020 local terms energy: -154.604088 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -358.256659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.256659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.256659 (E_RNA) where: Base-Base interactions energy: -205.425 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.922 local terms energy: -151.909837 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -16.137 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -207.066890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.066890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.066890 (E_RNA) where: Base-Base interactions energy: -76.283 where: short stacking energy: -75.067 Base-Backbone interact. energy: 0.199 local terms energy: -130.982283 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -708.084616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.084616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.084616 (E_RNA) where: Base-Base interactions energy: -494.880 where: short stacking energy: -232.223 Base-Backbone interact. energy: -0.038 local terms energy: -213.166118 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -67.845 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -668.073642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.073642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.073642 (E_RNA) where: Base-Base interactions energy: -467.364 where: short stacking energy: -220.008 Base-Backbone interact. energy: -1.451 local terms energy: -199.259402 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -672.610639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.610639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.610639 (E_RNA) where: Base-Base interactions energy: -462.787 where: short stacking energy: -202.884 Base-Backbone interact. energy: 1.186 local terms energy: -211.009582 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -602.122203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122203 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -199.011 Base-Backbone interact. energy: -0.345 local terms energy: -203.859874 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -623.404752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.404752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.404752 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -181.535 Base-Backbone interact. energy: -1.069 local terms energy: -162.865520 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -44.968 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -580.068889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068889 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -178.642 Base-Backbone interact. energy: -1.396 local terms energy: -173.524846 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -466.062179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.062179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.062179 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -152.244 Base-Backbone interact. energy: -1.152 local terms energy: -157.418781 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -507.200887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200887 (E_RNA) where: Base-Base interactions energy: -341.389 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.983 local terms energy: -164.829264 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -40.462 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -352.759277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.759277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.759277 (E_RNA) where: Base-Base interactions energy: -229.334 where: short stacking energy: -101.331 Base-Backbone interact. energy: -1.899 local terms energy: -121.526161 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -184.437839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.437839 (E_RNA) where: Base-Base interactions energy: -74.011 where: short stacking energy: -60.083 Base-Backbone interact. energy: 1.852 local terms energy: -112.278925 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -11.160 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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -709.854171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.854171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.854171 (E_RNA) where: Base-Base interactions energy: -495.467 where: short stacking energy: -222.868 Base-Backbone interact. energy: -0.042 local terms energy: -214.345215 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -670.806955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.806955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.806955 (E_RNA) where: Base-Base interactions energy: -477.886 where: short stacking energy: -203.211 Base-Backbone interact. energy: -0.796 local terms energy: -192.125446 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -53.946 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -660.572833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.572833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.572833 (E_RNA) where: Base-Base interactions energy: -456.094 where: short stacking energy: -213.539 Base-Backbone interact. energy: -0.485 local terms energy: -203.994194 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -644.133784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.133784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.133784 (E_RNA) where: Base-Base interactions energy: -462.427 where: short stacking energy: -191.381 Base-Backbone interact. energy: -1.489 local terms energy: -180.217548 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -602.809970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.809970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809970 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -196.786 Base-Backbone interact. energy: -0.794 local terms energy: -186.780352 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.630012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630012 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.071 local terms energy: -167.705579 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -469.137945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.137945 (E_RNA) where: Base-Base interactions energy: -312.764 where: short stacking energy: -146.862 Base-Backbone interact. energy: -1.959 local terms energy: -154.414352 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -514.439597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.439597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.439597 (E_RNA) where: Base-Base interactions energy: -356.826 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.802 local terms energy: -156.811693 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -376.783571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.783571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.783571 (E_RNA) where: Base-Base interactions energy: -244.113 where: short stacking energy: -112.248 Base-Backbone interact. energy: 1.256 local terms energy: -133.926560 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -168.297671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.297671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.297671 (E_RNA) where: Base-Base interactions energy: -65.058 where: short stacking energy: -52.985 Base-Backbone interact. energy: -0.591 local terms energy: -102.648452 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: 4.749 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -696.333400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.333400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.333400 (E_RNA) where: Base-Base interactions energy: -495.334 where: short stacking energy: -211.836 Base-Backbone interact. energy: 0.799 local terms energy: -201.798217 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -56.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -701.589230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.589230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.589230 (E_RNA) where: Base-Base interactions energy: -491.826 where: short stacking energy: -222.885 Base-Backbone interact. energy: -0.790 local terms energy: -208.972492 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -63.389 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: 366 Temperature: 1.000000 Total energy: -662.297813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.297813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.297813 (E_RNA) where: Base-Base interactions energy: -465.252 where: short stacking energy: -202.422 Base-Backbone interact. energy: -1.095 local terms energy: -195.950073 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -655.455029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.455029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.455029 (E_RNA) where: Base-Base interactions energy: -460.842 where: short stacking energy: -214.676 Base-Backbone interact. energy: 0.535 local terms energy: -195.147416 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -53.942 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -594.258719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258719 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -192.987 Base-Backbone interact. energy: -0.433 local terms energy: -193.422906 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -573.051885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051885 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -183.305 Base-Backbone interact. energy: -0.618 local terms energy: -165.844270 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.657 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: 366 Temperature: 1.200000 Total energy: -514.309849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.309849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309849 (E_RNA) where: Base-Base interactions energy: -346.181 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.680 local terms energy: -167.449425 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -23.320 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -461.387988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.387988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.387988 (E_RNA) where: Base-Base interactions energy: -313.587 where: short stacking energy: -127.688 Base-Backbone interact. energy: 1.071 local terms energy: -148.872407 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -22.675 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -330.377868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.377868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.377868 (E_RNA) where: Base-Base interactions energy: -191.108 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.650 local terms energy: -138.619645 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -18.470 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -173.499601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.499601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.499601 (E_RNA) where: Base-Base interactions energy: -75.559 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.983 local terms energy: -96.957973 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: 6.819 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -708.374443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.374443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.374443 (E_RNA) where: Base-Base interactions energy: -499.309 where: short stacking energy: -209.036 Base-Backbone interact. energy: -2.635 local terms energy: -206.430082 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -695.920260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.920260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.920260 (E_RNA) where: Base-Base interactions energy: -490.064 where: short stacking energy: -216.781 Base-Backbone interact. energy: -0.245 local terms energy: -205.610855 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -65.280 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -654.438734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.438734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.438734 (E_RNA) where: Base-Base interactions energy: -479.338 where: short stacking energy: -200.731 Base-Backbone interact. energy: -0.880 local terms energy: -174.221268 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -640.838402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.838402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.838402 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -193.286 Base-Backbone interact. energy: -0.255 local terms energy: -205.728510 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -593.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703634 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -181.964 Base-Backbone interact. energy: -0.612 local terms energy: -176.615930 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -542.637442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637442 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -179.827 Base-Backbone interact. energy: -0.196 local terms energy: -169.865093 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -542.052490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.052490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.052490 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.458 local terms energy: -171.575400 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -436.643845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.643845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.643845 (E_RNA) where: Base-Base interactions energy: -283.602 where: short stacking energy: -145.193 Base-Backbone interact. energy: -1.023 local terms energy: -152.019251 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -335.489904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.489904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.489904 (E_RNA) where: Base-Base interactions energy: -211.581 where: short stacking energy: -115.358 Base-Backbone interact. energy: -1.217 local terms energy: -122.692011 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -183.089772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.089772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.089772 (E_RNA) where: Base-Base interactions energy: -67.858 where: short stacking energy: -60.338 Base-Backbone interact. energy: 0.930 local terms energy: -116.161731 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.751 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -708.288287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.288287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.288287 (E_RNA) where: Base-Base interactions energy: -491.447 where: short stacking energy: -224.442 Base-Backbone interact. energy: -0.693 local terms energy: -216.148715 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -682.634646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.634646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.634646 (E_RNA) where: Base-Base interactions energy: -489.272 where: short stacking energy: -201.017 Base-Backbone interact. energy: -1.790 local terms energy: -191.572141 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -635.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.112550 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.896 local terms energy: -193.063753 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -637.946592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.946592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.946592 (E_RNA) where: Base-Base interactions energy: -451.601 where: short stacking energy: -186.824 Base-Backbone interact. energy: -0.344 local terms energy: -186.001740 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.888 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: 368 Temperature: 1.100000 Total energy: -567.900934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.900934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900934 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.018 local terms energy: -180.795763 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -590.398309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398309 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -190.910 Base-Backbone interact. energy: -0.447 local terms energy: -178.982399 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -56.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -563.074542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.074542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.074542 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.743 local terms energy: -170.758561 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -464.629564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.629564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.629564 (E_RNA) where: Base-Base interactions energy: -316.736 where: short stacking energy: -153.806 Base-Backbone interact. energy: 0.304 local terms energy: -148.198034 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -342.401591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.401591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.401591 (E_RNA) where: Base-Base interactions energy: -214.489 where: short stacking energy: -111.690 Base-Backbone interact. energy: -0.340 local terms energy: -127.572475 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -14.349 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: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -222.463748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.463748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.463748 (E_RNA) where: Base-Base interactions energy: -103.890 where: short stacking energy: -75.452 Base-Backbone interact. energy: -1.344 local terms energy: -117.229589 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -8.729 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -701.964914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.964914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.964914 (E_RNA) where: Base-Base interactions energy: -497.499 where: short stacking energy: -222.220 Base-Backbone interact. energy: -0.344 local terms energy: -204.122270 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -683.006186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.006186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.006186 (E_RNA) where: Base-Base interactions energy: -486.374 where: short stacking energy: -193.834 Base-Backbone interact. energy: -0.529 local terms energy: -196.102397 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -637.845793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.845793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.845793 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -196.971 Base-Backbone interact. energy: -0.104 local terms energy: -197.221163 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -649.778954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.778954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.778954 (E_RNA) where: Base-Base interactions energy: -460.294 where: short stacking energy: -193.104 Base-Backbone interact. energy: -1.188 local terms energy: -188.297294 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -50.350 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -574.375256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375256 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -199.134 Base-Backbone interact. energy: -0.273 local terms energy: -174.959908 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -55.203 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -572.050006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050006 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.007 local terms energy: -170.602429 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -524.289429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.289429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.289429 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -173.367 Base-Backbone interact. energy: 0.728 local terms energy: -153.959485 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -21.270 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -469.550669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.550669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.550669 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.868 local terms energy: -157.146313 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -37.396 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -333.689566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.689566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.689566 (E_RNA) where: Base-Base interactions energy: -189.762 where: short stacking energy: -95.509 Base-Backbone interact. energy: -0.773 local terms energy: -143.154783 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -240.252718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.252718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.252718 (E_RNA) where: Base-Base interactions energy: -124.505 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.841 local terms energy: -114.907198 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -715.351807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.351807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.351807 (E_RNA) where: Base-Base interactions energy: -490.068 where: short stacking energy: -217.591 Base-Backbone interact. energy: -2.007 local terms energy: -223.276301 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -67.173 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: 370 Temperature: 0.950000 Total energy: -679.434925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.434925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.434925 (E_RNA) where: Base-Base interactions energy: -490.255 where: short stacking energy: -196.454 Base-Backbone interact. energy: -0.925 local terms energy: -188.255408 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -645.372219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.372219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.372219 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -198.258 Base-Backbone interact. energy: -1.864 local terms energy: -197.496507 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -55.187 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -630.948030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.948030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.948030 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -192.381 Base-Backbone interact. energy: -0.323 local terms energy: -193.641310 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.161440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161440 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -189.513 Base-Backbone interact. energy: -0.296 local terms energy: -167.044604 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -551.328864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328864 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -190.473 Base-Backbone interact. energy: -0.007 local terms energy: -170.015093 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -559.351900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351900 (E_RNA) where: Base-Base interactions energy: -382.400 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.687 local terms energy: -176.264846 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.997 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -442.648317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.648317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.648317 (E_RNA) where: Base-Base interactions energy: -293.899 where: short stacking energy: -144.060 Base-Backbone interact. energy: 0.556 local terms energy: -149.305802 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -31.145 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: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -355.173658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.173658 (E_RNA) where: Base-Base interactions energy: -215.882 where: short stacking energy: -98.148 Base-Backbone interact. energy: -1.249 local terms energy: -138.043098 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -243.139510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.139510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.139510 (E_RNA) where: Base-Base interactions energy: -129.371 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.254 local terms energy: -113.514722 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -705.037946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.037946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.037946 (E_RNA) where: Base-Base interactions energy: -490.650 where: short stacking energy: -216.497 Base-Backbone interact. energy: -0.217 local terms energy: -214.170942 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -687.747737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.747737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.747737 (E_RNA) where: Base-Base interactions energy: -497.588 where: short stacking energy: -194.796 Base-Backbone interact. energy: -1.659 local terms energy: -188.500972 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -647.114536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.114536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.114536 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -195.030 Base-Backbone interact. energy: -0.509 local terms energy: -192.798023 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -604.563634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563634 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -192.884 Base-Backbone interact. energy: -0.439 local terms energy: -174.546718 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.415 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -597.244739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244739 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -186.088 Base-Backbone interact. energy: -0.586 local terms energy: -181.794893 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -550.245628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.245628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245628 (E_RNA) where: Base-Base interactions energy: -371.770 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.243 local terms energy: -178.232645 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -554.502386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.502386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502386 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -163.346 Base-Backbone interact. energy: -1.022 local terms energy: -165.344492 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -37.795 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -452.285027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.285027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.285027 (E_RNA) where: Base-Base interactions energy: -294.658 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.228 local terms energy: -157.398791 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.568 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: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -365.584445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.584445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.584445 (E_RNA) where: Base-Base interactions energy: -234.119 where: short stacking energy: -111.296 Base-Backbone interact. energy: 0.060 local terms energy: -131.525647 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -261.986061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.986061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.986061 (E_RNA) where: Base-Base interactions energy: -133.891 where: short stacking energy: -77.433 Base-Backbone interact. energy: -0.538 local terms energy: -127.556655 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -18.539 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -710.626449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.626449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.626449 (E_RNA) where: Base-Base interactions energy: -493.194 where: short stacking energy: -219.509 Base-Backbone interact. energy: -0.003 local terms energy: -217.429328 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -686.989532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.989532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.989532 (E_RNA) where: Base-Base interactions energy: -476.042 where: short stacking energy: -198.923 Base-Backbone interact. energy: -2.333 local terms energy: -208.614461 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -657.097754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.097754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.097754 (E_RNA) where: Base-Base interactions energy: -454.774 where: short stacking energy: -203.154 Base-Backbone interact. energy: -0.919 local terms energy: -201.404892 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.760740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.760740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760740 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -173.487 Base-Backbone interact. energy: -1.788 local terms energy: -184.104382 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -602.304917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.304917 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -169.447 Base-Backbone interact. energy: -1.174 local terms energy: -179.847306 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -560.897886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897886 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -189.627 Base-Backbone interact. energy: 0.084 local terms energy: -170.150871 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.511 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -570.287124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.287124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287124 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.322 local terms energy: -182.945151 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.662 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -457.330076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.330076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.330076 (E_RNA) where: Base-Base interactions energy: -301.937 where: short stacking energy: -152.135 Base-Backbone interact. energy: 0.165 local terms energy: -155.558083 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -313.305737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.305737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.305737 (E_RNA) where: Base-Base interactions energy: -181.551 where: short stacking energy: -96.161 Base-Backbone interact. energy: 1.138 local terms energy: -132.893342 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -214.982019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.982019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.982019 (E_RNA) where: Base-Base interactions energy: -97.728 where: short stacking energy: -56.237 Base-Backbone interact. energy: -0.840 local terms energy: -116.414207 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -0.449 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -725.718784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.718784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.718784 (E_RNA) where: Base-Base interactions energy: -503.164 where: short stacking energy: -237.364 Base-Backbone interact. energy: -1.151 local terms energy: -221.404646 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -667.673751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.673751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.673751 (E_RNA) where: Base-Base interactions energy: -468.962 where: short stacking energy: -204.773 Base-Backbone interact. energy: -0.075 local terms energy: -198.636997 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -677.482100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.482100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.482100 (E_RNA) where: Base-Base interactions energy: -484.486 where: short stacking energy: -198.533 Base-Backbone interact. energy: -1.880 local terms energy: -191.116535 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -51.412 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -630.571108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.571108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.571108 (E_RNA) where: Base-Base interactions energy: -453.463 where: short stacking energy: -201.380 Base-Backbone interact. energy: -0.891 local terms energy: -176.217634 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -53.700 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -581.278669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278669 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -188.499 Base-Backbone interact. energy: -0.316 local terms energy: -179.493971 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -552.658607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.658607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.658607 (E_RNA) where: Base-Base interactions energy: -378.926 where: short stacking energy: -185.251 Base-Backbone interact. energy: -0.570 local terms energy: -173.162436 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -574.576771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576771 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.217 local terms energy: -174.628188 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -53.405 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -453.093203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.093203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.093203 (E_RNA) where: Base-Base interactions energy: -293.352 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.792 local terms energy: -158.949093 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -294.167370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.167370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.167370 (E_RNA) where: Base-Base interactions energy: -174.765 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.230 local terms energy: -119.172561 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -207.217376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.217376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.217376 (E_RNA) where: Base-Base interactions energy: -79.529 where: short stacking energy: -76.152 Base-Backbone interact. energy: 2.740 local terms energy: -130.429073 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -10.759 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -691.672975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.672975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.672975 (E_RNA) where: Base-Base interactions energy: -477.642 where: short stacking energy: -219.326 Base-Backbone interact. energy: -0.876 local terms energy: -213.155017 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -709.959460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.959460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.959460 (E_RNA) where: Base-Base interactions energy: -495.904 where: short stacking energy: -227.812 Base-Backbone interact. energy: -0.138 local terms energy: -213.917353 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -66.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -651.239081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.239081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.239081 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -192.389 Base-Backbone interact. energy: -1.087 local terms energy: -180.041493 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -47.416 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -648.249068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.249068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.249068 (E_RNA) where: Base-Base interactions energy: -457.478 where: short stacking energy: -198.026 Base-Backbone interact. energy: -0.346 local terms energy: -190.424844 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.953155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953155 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -175.659 Base-Backbone interact. energy: -0.294 local terms energy: -174.125880 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -48.011 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: 374 Temperature: 1.150000 Total energy: -527.689016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.689016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.689016 (E_RNA) where: Base-Base interactions energy: -364.350 where: short stacking energy: -168.147 Base-Backbone interact. energy: -1.131 local terms energy: -162.208343 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -43.346 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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -563.358769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358769 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -170.873 Base-Backbone interact. energy: -1.969 local terms energy: -151.818577 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -471.518155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.518155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.518155 (E_RNA) where: Base-Base interactions energy: -313.632 where: short stacking energy: -149.300 Base-Backbone interact. energy: -1.887 local terms energy: -155.999464 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -251.742152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.742152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.742152 (E_RNA) where: Base-Base interactions energy: -144.193 where: short stacking energy: -83.524 Base-Backbone interact. energy: -1.357 local terms energy: -106.192537 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -195.118184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.118184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.118184 (E_RNA) where: Base-Base interactions energy: -83.223 where: short stacking energy: -70.702 Base-Backbone interact. energy: -2.507 local terms energy: -109.388099 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: 2.989 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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -683.791952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.791952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.791952 (E_RNA) where: Base-Base interactions energy: -485.455 where: short stacking energy: -216.369 Base-Backbone interact. energy: -0.297 local terms energy: -198.039624 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -696.358438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.358438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.358438 (E_RNA) where: Base-Base interactions energy: -488.700 where: short stacking energy: -208.732 Base-Backbone interact. energy: -0.811 local terms energy: -206.847803 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -64.683 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -659.088220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.088220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.088220 (E_RNA) where: Base-Base interactions energy: -479.106 where: short stacking energy: -188.884 Base-Backbone interact. energy: -0.627 local terms energy: -179.355954 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -620.608787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.608787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.608787 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.898 local terms energy: -180.046705 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -640.965237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.965237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.965237 (E_RNA) where: Base-Base interactions energy: -447.425 where: short stacking energy: -198.995 Base-Backbone interact. energy: -0.553 local terms energy: -192.987727 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -569.494863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.494863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494863 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -167.212 Base-Backbone interact. energy: -1.222 local terms energy: -175.209301 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -42.207 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -544.423377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423377 (E_RNA) where: Base-Base interactions energy: -382.115 where: short stacking energy: -177.518 Base-Backbone interact. energy: -0.938 local terms energy: -161.370320 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -466.519718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.519718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.519718 (E_RNA) where: Base-Base interactions energy: -326.799 where: short stacking energy: -143.543 Base-Backbone interact. energy: 0.162 local terms energy: -139.883351 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -31.094 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: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -243.936654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.936654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.936654 (E_RNA) where: Base-Base interactions energy: -116.387 where: short stacking energy: -62.364 Base-Backbone interact. energy: -1.232 local terms energy: -126.317827 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -21.651 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: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -178.847502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.847502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.847502 (E_RNA) where: Base-Base interactions energy: -75.912 where: short stacking energy: -55.701 Base-Backbone interact. energy: 2.433 local terms energy: -105.369237 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: 6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -707.446862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.446862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.446862 (E_RNA) where: Base-Base interactions energy: -495.281 where: short stacking energy: -218.478 Base-Backbone interact. energy: -0.749 local terms energy: -211.417024 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -657.045679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.045679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045679 (E_RNA) where: Base-Base interactions energy: -454.326 where: short stacking energy: -197.297 Base-Backbone interact. energy: -1.783 local terms energy: -200.937027 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -648.013529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.013529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.013529 (E_RNA) where: Base-Base interactions energy: -463.681 where: short stacking energy: -200.360 Base-Backbone interact. energy: -0.398 local terms energy: -183.934149 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -621.532756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.532756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.532756 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -184.918 Base-Backbone interact. energy: -1.252 local terms energy: -185.264861 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -614.369852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.369852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.369852 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -192.766 Base-Backbone interact. energy: -0.676 local terms energy: -171.640312 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -536.246693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.246693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.246693 (E_RNA) where: Base-Base interactions energy: -371.461 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.838 local terms energy: -163.948041 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -480.124033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.124033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.124033 (E_RNA) where: Base-Base interactions energy: -326.191 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.006 local terms energy: -153.926232 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -40.310 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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -536.780944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.780944 (E_RNA) where: Base-Base interactions energy: -357.111 where: short stacking energy: -174.984 Base-Backbone interact. energy: -0.358 local terms energy: -179.312219 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -244.031458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.031458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.031458 (E_RNA) where: Base-Base interactions energy: -141.561 where: short stacking energy: -89.449 Base-Backbone interact. energy: -0.347 local terms energy: -102.123608 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -13.807 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -180.686181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.686181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.686181 (E_RNA) where: Base-Base interactions energy: -66.574 where: short stacking energy: -66.574 Base-Backbone interact. energy: -1.030 local terms energy: -113.082757 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -704.442093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.442093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.442093 (E_RNA) where: Base-Base interactions energy: -483.023 where: short stacking energy: -214.002 Base-Backbone interact. energy: -1.475 local terms energy: -219.944033 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -664.738630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.738630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.738630 (E_RNA) where: Base-Base interactions energy: -455.896 where: short stacking energy: -196.501 Base-Backbone interact. energy: -1.003 local terms energy: -207.838997 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -641.450380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.450380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.450380 (E_RNA) where: Base-Base interactions energy: -449.620 where: short stacking energy: -185.447 Base-Backbone interact. energy: -0.424 local terms energy: -191.406431 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -52.663 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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -639.022206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.022206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.022206 (E_RNA) where: Base-Base interactions energy: -458.640 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.052 local terms energy: -180.330654 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -605.927732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.927732 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -180.698 Base-Backbone interact. energy: 1.100 local terms energy: -186.499121 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -480.186620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186620 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -149.110 Base-Backbone interact. energy: 0.091 local terms energy: -154.966264 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -560.311212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311212 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -177.487 Base-Backbone interact. energy: -0.712 local terms energy: -150.340183 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -521.884393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.884393 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -160.734 Base-Backbone interact. energy: -1.198 local terms energy: -151.612260 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -16.835 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -243.833944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.833944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.833944 (E_RNA) where: Base-Base interactions energy: -135.651 where: short stacking energy: -93.408 Base-Backbone interact. energy: -0.803 local terms energy: -107.379166 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -4.220 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -191.785608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.785608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.785608 (E_RNA) where: Base-Base interactions energy: -78.257 where: short stacking energy: -70.857 Base-Backbone interact. energy: -0.029 local terms energy: -113.499339 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -707.615515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.615515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.615515 (E_RNA) where: Base-Base interactions energy: -494.710 where: short stacking energy: -216.518 Base-Backbone interact. energy: -0.004 local terms energy: -212.901168 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -666.158522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.158522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.158522 (E_RNA) where: Base-Base interactions energy: -462.572 where: short stacking energy: -206.440 Base-Backbone interact. energy: -0.190 local terms energy: -203.395942 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -656.764312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.764312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.764312 (E_RNA) where: Base-Base interactions energy: -453.135 where: short stacking energy: -187.275 Base-Backbone interact. energy: -1.172 local terms energy: -202.457756 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -58.023 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -633.397413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.397413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.397413 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -187.287 Base-Backbone interact. energy: -1.496 local terms energy: -188.698153 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -54.305 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -608.316956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.316956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.316956 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.923 local terms energy: -182.925525 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -48.621 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: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -483.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.237570 (E_RNA) where: Base-Base interactions energy: -325.011 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.484 local terms energy: -157.743171 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -17.996 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -520.819949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.819949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.819949 (E_RNA) where: Base-Base interactions energy: -356.094 where: short stacking energy: -168.126 Base-Backbone interact. energy: 1.092 local terms energy: -165.817595 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -528.668502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.668502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.668502 (E_RNA) where: Base-Base interactions energy: -392.225 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.692 local terms energy: -135.751380 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -260.944423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.944423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.944423 (E_RNA) where: Base-Base interactions energy: -130.998 where: short stacking energy: -78.468 Base-Backbone interact. energy: -0.388 local terms energy: -129.557733 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -244.782991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.782991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.782991 (E_RNA) where: Base-Base interactions energy: -114.864 where: short stacking energy: -65.466 Base-Backbone interact. energy: -1.204 local terms energy: -128.714358 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -712.463853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.463853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.463853 (E_RNA) where: Base-Base interactions energy: -501.096 where: short stacking energy: -232.934 Base-Backbone interact. energy: -0.222 local terms energy: -211.146308 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -674.981539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.981539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.981539 (E_RNA) where: Base-Base interactions energy: -471.755 where: short stacking energy: -195.979 Base-Backbone interact. energy: -0.791 local terms energy: -202.435229 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -638.989829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.989829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.989829 (E_RNA) where: Base-Base interactions energy: -463.362 where: short stacking energy: -200.979 Base-Backbone interact. energy: -0.173 local terms energy: -175.455232 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -637.848178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.848178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.848178 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -200.377 Base-Backbone interact. energy: 0.620 local terms energy: -208.261140 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -618.241218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.241218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.241218 (E_RNA) where: Base-Base interactions energy: -447.908 where: short stacking energy: -187.631 Base-Backbone interact. energy: -0.661 local terms energy: -169.672072 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -558.863688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863688 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -178.203 Base-Backbone interact. energy: 0.484 local terms energy: -174.185949 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -490.845260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.845260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.845260 (E_RNA) where: Base-Base interactions energy: -323.105 where: short stacking energy: -149.899 Base-Backbone interact. energy: 0.453 local terms energy: -168.192865 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -545.980904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980904 (E_RNA) where: Base-Base interactions energy: -371.092 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.726 local terms energy: -174.163051 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -273.168964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.168964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.168964 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.935 local terms energy: -128.204555 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -10.073 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -226.160078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.160078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.160078 (E_RNA) where: Base-Base interactions energy: -124.274 where: short stacking energy: -63.581 Base-Backbone interact. energy: -1.648 local terms energy: -100.237848 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -715.077652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.077652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.077652 (E_RNA) where: Base-Base interactions energy: -504.286 where: short stacking energy: -223.017 Base-Backbone interact. energy: -0.564 local terms energy: -210.228413 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -65.127 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -665.024746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.024746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.024746 (E_RNA) where: Base-Base interactions energy: -473.111 where: short stacking energy: -205.530 Base-Backbone interact. energy: -0.249 local terms energy: -191.664952 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -59.892 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -656.120563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.120563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.120563 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -204.545 Base-Backbone interact. energy: 0.963 local terms energy: -206.036519 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -60.711 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -629.104313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.104313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.104313 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -190.279 Base-Backbone interact. energy: -0.951 local terms energy: -203.885649 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -54.505 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -617.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.736478 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -179.308 Base-Backbone interact. energy: -2.195 local terms energy: -173.751284 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.805 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: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -554.461551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.461551 (E_RNA) where: Base-Base interactions energy: -379.470 where: short stacking energy: -187.513 Base-Backbone interact. energy: 0.888 local terms energy: -175.879672 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -48.888 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -538.696029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.696029 (E_RNA) where: Base-Base interactions energy: -358.287 where: short stacking energy: -148.994 Base-Backbone interact. energy: 0.200 local terms energy: -180.609409 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -37.499 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -460.888113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.888113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.888113 (E_RNA) where: Base-Base interactions energy: -308.672 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.377 local terms energy: -151.838816 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -244.754609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.754609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.754609 (E_RNA) where: Base-Base interactions energy: -124.708 where: short stacking energy: -69.314 Base-Backbone interact. energy: 0.879 local terms energy: -120.925797 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -252.651908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.651908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.651908 (E_RNA) where: Base-Base interactions energy: -132.328 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.986 local terms energy: -119.337998 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -712.227519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.227519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.227519 (E_RNA) where: Base-Base interactions energy: -487.486 where: short stacking energy: -218.128 Base-Backbone interact. energy: -2.364 local terms energy: -222.377441 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -64.322 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -654.628715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.628715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.628715 (E_RNA) where: Base-Base interactions energy: -455.771 where: short stacking energy: -202.407 Base-Backbone interact. energy: -0.911 local terms energy: -197.946393 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -58.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -655.359658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.359658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.359658 (E_RNA) where: Base-Base interactions energy: -461.258 where: short stacking energy: -204.215 Base-Backbone interact. energy: -0.656 local terms energy: -193.445927 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -608.383860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.383860 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -182.885 Base-Backbone interact. energy: 0.052 local terms energy: -182.170077 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -620.833418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.833418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.833418 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -186.123 Base-Backbone interact. energy: -1.124 local terms energy: -185.979126 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -582.000255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000255 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -180.359 Base-Backbone interact. energy: 0.440 local terms energy: -171.531343 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -530.054582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.054582 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -166.267 Base-Backbone interact. energy: 4.769 local terms energy: -165.285077 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -22.845 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -467.257780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.257780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.257780 (E_RNA) where: Base-Base interactions energy: -310.797 where: short stacking energy: -148.811 Base-Backbone interact. energy: -1.938 local terms energy: -154.522974 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.466 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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -231.990216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.990216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.990216 (E_RNA) where: Base-Base interactions energy: -102.773 where: short stacking energy: -69.977 Base-Backbone interact. energy: 0.365 local terms energy: -129.582454 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -5.728 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -276.177263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.177263 (E_RNA) where: Base-Base interactions energy: -160.678 where: short stacking energy: -85.224 Base-Backbone interact. energy: 0.229 local terms energy: -115.728577 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -681.910573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.910573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.910573 (E_RNA) where: Base-Base interactions energy: -490.415 where: short stacking energy: -217.576 Base-Backbone interact. energy: 1.658 local terms energy: -193.154005 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -57.350 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -709.042811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.042811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.042811 (E_RNA) where: Base-Base interactions energy: -498.891 where: short stacking energy: -220.902 Base-Backbone interact. energy: -0.243 local terms energy: -209.909591 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -69.005 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -664.816515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.816515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.816515 (E_RNA) where: Base-Base interactions energy: -473.370 where: short stacking energy: -187.179 Base-Backbone interact. energy: -1.016 local terms energy: -190.430685 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -614.406749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.406749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.406749 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -179.463 Base-Backbone interact. energy: -0.462 local terms energy: -174.757634 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -49.099 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -602.118164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.118164 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -184.705 Base-Backbone interact. energy: -0.552 local terms energy: -182.186774 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -601.761712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.761712 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.887 local terms energy: -167.504670 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -531.007744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007744 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.233 local terms energy: -167.661358 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -477.878941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.878941 (E_RNA) where: Base-Base interactions energy: -322.844 where: short stacking energy: -153.550 Base-Backbone interact. energy: -1.639 local terms energy: -153.396047 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -19.656 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -265.399124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.399124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.399124 (E_RNA) where: Base-Base interactions energy: -153.395 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.802 local terms energy: -111.202344 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -208.703818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.703818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.703818 (E_RNA) where: Base-Base interactions energy: -84.495 where: short stacking energy: -68.108 Base-Backbone interact. energy: 2.065 local terms energy: -126.273325 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -673.849649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.849649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.849649 (E_RNA) where: Base-Base interactions energy: -476.216 where: short stacking energy: -206.018 Base-Backbone interact. energy: -0.073 local terms energy: -197.560913 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -705.051059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.051059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.051059 (E_RNA) where: Base-Base interactions energy: -492.492 where: short stacking energy: -221.906 Base-Backbone interact. energy: -1.598 local terms energy: -210.960246 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -68.099 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -663.784682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.784682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.784682 (E_RNA) where: Base-Base interactions energy: -479.119 where: short stacking energy: -188.748 Base-Backbone interact. energy: -1.502 local terms energy: -183.164283 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.783 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -639.526816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.526816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.526816 (E_RNA) where: Base-Base interactions energy: -460.919 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.461 local terms energy: -178.147544 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.792 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -596.862390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862390 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -187.968 Base-Backbone interact. energy: -1.344 local terms energy: -194.153873 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -539.131234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.131234 (E_RNA) where: Base-Base interactions energy: -369.939 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.728 local terms energy: -168.464722 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -574.052794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052794 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -169.818 Base-Backbone interact. energy: -1.567 local terms energy: -180.658607 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -30.306 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: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -469.263151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.263151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263151 (E_RNA) where: Base-Base interactions energy: -310.236 where: short stacking energy: -148.673 Base-Backbone interact. energy: -1.457 local terms energy: -157.569986 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -251.685818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.685818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.685818 (E_RNA) where: Base-Base interactions energy: -139.736 where: short stacking energy: -76.444 Base-Backbone interact. energy: -1.458 local terms energy: -110.491930 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -199.674373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.674373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.674373 (E_RNA) where: Base-Base interactions energy: -79.243 where: short stacking energy: -77.823 Base-Backbone interact. energy: 0.221 local terms energy: -120.651776 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -713.680947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.680947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.680947 (E_RNA) where: Base-Base interactions energy: -482.273 where: short stacking energy: -203.317 Base-Backbone interact. energy: -1.179 local terms energy: -230.229355 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -67.002 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -659.035824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.035824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.035824 (E_RNA) where: Base-Base interactions energy: -454.050 where: short stacking energy: -196.355 Base-Backbone interact. energy: -0.383 local terms energy: -204.603552 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -646.821277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.821277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.821277 (E_RNA) where: Base-Base interactions energy: -454.371 where: short stacking energy: -190.496 Base-Backbone interact. energy: -0.272 local terms energy: -192.179052 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -652.208338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.208338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.208338 (E_RNA) where: Base-Base interactions energy: -461.730 where: short stacking energy: -180.605 Base-Backbone interact. energy: 0.926 local terms energy: -191.404206 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.110 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -600.732592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732592 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -192.883 Base-Backbone interact. energy: -1.504 local terms energy: -172.131968 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.978 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -545.956610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.956610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956610 (E_RNA) where: Base-Base interactions energy: -374.423 where: short stacking energy: -172.160 Base-Backbone interact. energy: -1.477 local terms energy: -170.057259 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -39.088 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -597.072936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072936 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -181.612 Base-Backbone interact. energy: -0.026 local terms energy: -180.877019 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -445.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.867454 (E_RNA) where: Base-Base interactions energy: -295.416 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.572 local terms energy: -149.879396 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -209.050522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.050522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.050522 (E_RNA) where: Base-Base interactions energy: -105.993 where: short stacking energy: -66.893 Base-Backbone interact. energy: -2.807 local terms energy: -100.250915 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -232.708732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.708732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708732 (E_RNA) where: Base-Base interactions energy: -116.602 where: short stacking energy: -66.356 Base-Backbone interact. energy: 1.161 local terms energy: -117.267755 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -717.185783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.185783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.185783 (E_RNA) where: Base-Base interactions energy: -500.731 where: short stacking energy: -223.055 Base-Backbone interact. energy: 0.327 local terms energy: -216.782553 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -651.951827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.951827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.951827 (E_RNA) where: Base-Base interactions energy: -463.156 where: short stacking energy: -186.569 Base-Backbone interact. energy: -1.338 local terms energy: -187.458576 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -46.962 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -635.443135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.443135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.443135 (E_RNA) where: Base-Base interactions energy: -445.696 where: short stacking energy: -195.172 Base-Backbone interact. energy: -0.093 local terms energy: -189.654325 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -668.007369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.007369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.007369 (E_RNA) where: Base-Base interactions energy: -470.048 where: short stacking energy: -198.462 Base-Backbone interact. energy: -0.570 local terms energy: -197.388867 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -58.601 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -596.141637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141637 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -174.312 Base-Backbone interact. energy: -0.514 local terms energy: -179.551225 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -583.854275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854275 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.510 local terms energy: -156.833228 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -554.743072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.743072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743072 (E_RNA) where: Base-Base interactions energy: -366.382 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.373 local terms energy: -187.988078 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.276 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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -465.570791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570791 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.806 local terms energy: -148.520249 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -252.394391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.394391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.394391 (E_RNA) where: Base-Base interactions energy: -127.298 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.502 local terms energy: -124.594890 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -9.313 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -266.238844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.238844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.238844 (E_RNA) where: Base-Base interactions energy: -136.319 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.111 local terms energy: -129.808640 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -710.402579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.402579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.402579 (E_RNA) where: Base-Base interactions energy: -500.807 where: short stacking energy: -224.562 Base-Backbone interact. energy: -0.373 local terms energy: -209.222362 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -684.847047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.847047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.847047 (E_RNA) where: Base-Base interactions energy: -480.306 where: short stacking energy: -199.824 Base-Backbone interact. energy: -0.536 local terms energy: -204.005556 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -662.605299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.605299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.605299 (E_RNA) where: Base-Base interactions energy: -471.553 where: short stacking energy: -199.488 Base-Backbone interact. energy: -0.462 local terms energy: -190.589734 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -628.507135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.507135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.507135 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -194.193 Base-Backbone interact. energy: -0.456 local terms energy: -186.167740 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -643.660144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.660144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.660144 (E_RNA) where: Base-Base interactions energy: -456.691 where: short stacking energy: -184.249 Base-Backbone interact. energy: -0.346 local terms energy: -186.622829 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -587.899385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899385 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -185.590 Base-Backbone interact. energy: -0.425 local terms energy: -175.158436 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -531.042927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.042927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.042927 (E_RNA) where: Base-Base interactions energy: -347.591 where: short stacking energy: -163.283 Base-Backbone interact. energy: 0.333 local terms energy: -183.785599 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -455.936008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.936008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.936008 (E_RNA) where: Base-Base interactions energy: -306.863 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.206 local terms energy: -148.866908 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -16.554 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -279.381237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.381237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.381237 (E_RNA) where: Base-Base interactions energy: -154.797 where: short stacking energy: -97.210 Base-Backbone interact. energy: -0.435 local terms energy: -124.149094 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -238.673680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.673680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.673680 (E_RNA) where: Base-Base interactions energy: -121.878 where: short stacking energy: -76.029 Base-Backbone interact. energy: 2.074 local terms energy: -118.869709 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -716.341631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.341631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.341631 (E_RNA) where: Base-Base interactions energy: -494.522 where: short stacking energy: -223.571 Base-Backbone interact. energy: -0.001 local terms energy: -221.819219 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -66.036 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -664.195182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.195182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.195182 (E_RNA) where: Base-Base interactions energy: -462.168 where: short stacking energy: -196.367 Base-Backbone interact. energy: -0.909 local terms energy: -201.118864 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -647.027102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.027102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.027102 (E_RNA) where: Base-Base interactions energy: -446.993 where: short stacking energy: -190.434 Base-Backbone interact. energy: -0.729 local terms energy: -199.304687 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -643.010229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.010229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.010229 (E_RNA) where: Base-Base interactions energy: -454.154 where: short stacking energy: -185.510 Base-Backbone interact. energy: -1.279 local terms energy: -187.577737 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -620.475174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.475174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.475174 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -191.531 Base-Backbone interact. energy: -1.270 local terms energy: -187.413193 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -589.571884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.571884 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -179.566 Base-Backbone interact. energy: -1.037 local terms energy: -183.557408 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -544.509363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.509363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.509363 (E_RNA) where: Base-Base interactions energy: -363.369 where: short stacking energy: -180.604 Base-Backbone interact. energy: -0.952 local terms energy: -180.189091 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -477.011998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.011998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.011998 (E_RNA) where: Base-Base interactions energy: -329.737 where: short stacking energy: -160.116 Base-Backbone interact. energy: 1.190 local terms energy: -148.465168 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -254.614263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.614263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.614263 (E_RNA) where: Base-Base interactions energy: -133.155 where: short stacking energy: -79.069 Base-Backbone interact. energy: -0.755 local terms energy: -120.704550 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.495 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -245.690776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.690776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.690776 (E_RNA) where: Base-Base interactions energy: -140.087 where: short stacking energy: -72.182 Base-Backbone interact. energy: 1.437 local terms energy: -107.041143 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -718.074695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.074695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.074695 (E_RNA) where: Base-Base interactions energy: -494.166 where: short stacking energy: -214.024 Base-Backbone interact. energy: 0.092 local terms energy: -224.000191 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -673.066346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.066346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.066346 (E_RNA) where: Base-Base interactions energy: -477.828 where: short stacking energy: -205.253 Base-Backbone interact. energy: -0.773 local terms energy: -194.464626 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -49.717 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -657.684226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.684226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.684226 (E_RNA) where: Base-Base interactions energy: -457.057 where: short stacking energy: -193.506 Base-Backbone interact. energy: -1.107 local terms energy: -199.520901 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.608 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -637.517954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.517954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.517954 (E_RNA) where: Base-Base interactions energy: -451.013 where: short stacking energy: -189.764 Base-Backbone interact. energy: -2.292 local terms energy: -184.212507 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -616.852759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.852759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.852759 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -181.187 Base-Backbone interact. energy: -1.782 local terms energy: -184.266301 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -51.343 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -597.626615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.626615 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.479 local terms energy: -179.515634 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -490.246735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.246735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.246735 (E_RNA) where: Base-Base interactions energy: -325.445 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.293 local terms energy: -164.508820 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.332 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -514.833823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.833823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.833823 (E_RNA) where: Base-Base interactions energy: -344.833 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.732 local terms energy: -169.269285 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -323.239270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239270 (E_RNA) where: Base-Base interactions energy: -205.511 where: short stacking energy: -97.537 Base-Backbone interact. energy: -1.328 local terms energy: -116.400281 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -9.154 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: 388 Temperature: 1.350000 Total energy: -305.408858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.408858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.408858 (E_RNA) where: Base-Base interactions energy: -187.884 where: short stacking energy: -108.434 Base-Backbone interact. energy: -1.635 local terms energy: -115.889757 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -708.325890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.325890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.325890 (E_RNA) where: Base-Base interactions energy: -510.888 where: short stacking energy: -240.817 Base-Backbone interact. energy: -1.164 local terms energy: -196.273966 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -686.966728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.966728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.966728 (E_RNA) where: Base-Base interactions energy: -474.938 where: short stacking energy: -194.982 Base-Backbone interact. energy: -1.118 local terms energy: -210.910385 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -652.440648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.440648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.440648 (E_RNA) where: Base-Base interactions energy: -456.436 where: short stacking energy: -187.506 Base-Backbone interact. energy: -1.073 local terms energy: -194.930918 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -624.291741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.291741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.291741 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -182.730 Base-Backbone interact. energy: -0.790 local terms energy: -190.756310 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -629.766630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.766630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.766630 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -186.619 Base-Backbone interact. energy: -0.579 local terms energy: -184.239981 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -495.728766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.728766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.728766 (E_RNA) where: Base-Base interactions energy: -336.571 where: short stacking energy: -164.075 Base-Backbone interact. energy: 2.525 local terms energy: -161.682343 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -35.999 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -594.994982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.994982 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.505 local terms energy: -182.850404 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -508.790514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.790514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.790514 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.831 local terms energy: -152.825431 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -350.674896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.674896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.674896 (E_RNA) where: Base-Base interactions energy: -211.740 where: short stacking energy: -99.149 Base-Backbone interact. energy: 1.851 local terms energy: -140.785666 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -281.484610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.484610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.484610 (E_RNA) where: Base-Base interactions energy: -167.531 where: short stacking energy: -69.067 Base-Backbone interact. energy: 0.091 local terms energy: -114.044288 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -11.576 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: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -718.600343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.600343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.600343 (E_RNA) where: Base-Base interactions energy: -503.237 where: short stacking energy: -233.680 Base-Backbone interact. energy: -1.174 local terms energy: -214.190169 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -67.842 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: 390 Temperature: 0.950000 Total energy: -671.961873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.961873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.961873 (E_RNA) where: Base-Base interactions energy: -477.528 where: short stacking energy: -196.974 Base-Backbone interact. energy: -1.475 local terms energy: -192.958330 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -660.486085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.486085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.486085 (E_RNA) where: Base-Base interactions energy: -464.203 where: short stacking energy: -198.704 Base-Backbone interact. energy: -0.600 local terms energy: -195.683016 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -633.665702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.665702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.665702 (E_RNA) where: Base-Base interactions energy: -455.119 where: short stacking energy: -196.766 Base-Backbone interact. energy: -0.758 local terms energy: -177.789203 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -631.537003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.537003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.537003 (E_RNA) where: Base-Base interactions energy: -455.274 where: short stacking energy: -183.254 Base-Backbone interact. energy: -0.716 local terms energy: -175.547100 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -509.610569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.610569 (E_RNA) where: Base-Base interactions energy: -350.755 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.186 local terms energy: -158.670097 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -574.536263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536263 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -180.580 Base-Backbone interact. energy: -1.294 local terms energy: -162.310824 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -44.844 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: 390 Temperature: 1.250000 Total energy: -505.233962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.233962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.233962 (E_RNA) where: Base-Base interactions energy: -345.290 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.751 local terms energy: -159.192650 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -375.054404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.054404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.054404 (E_RNA) where: Base-Base interactions energy: -247.931 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.410 local terms energy: -126.713556 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -258.865615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.865615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.865615 (E_RNA) where: Base-Base interactions energy: -146.643 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.682 local terms energy: -111.540703 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -698.259386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.259386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.259386 (E_RNA) where: Base-Base interactions energy: -482.772 where: short stacking energy: -209.599 Base-Backbone interact. energy: -0.698 local terms energy: -214.788628 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -672.981840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.981840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.981840 (E_RNA) where: Base-Base interactions energy: -473.166 where: short stacking energy: -196.206 Base-Backbone interact. energy: -0.279 local terms energy: -199.536788 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -660.448340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.448340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.448340 (E_RNA) where: Base-Base interactions energy: -464.522 where: short stacking energy: -194.320 Base-Backbone interact. energy: -0.332 local terms energy: -195.594281 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.735 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -627.932603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.932603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.932603 (E_RNA) where: Base-Base interactions energy: -451.080 where: short stacking energy: -188.674 Base-Backbone interact. energy: -0.317 local terms energy: -176.535314 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -607.741491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.741491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.741491 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -183.595 Base-Backbone interact. energy: -0.266 local terms energy: -173.313803 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.895 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -590.557745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.557745 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -182.385 Base-Backbone interact. energy: -0.816 local terms energy: -165.036498 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -46.518 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: 391 Temperature: 1.200000 Total energy: -479.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.380003 (E_RNA) where: Base-Base interactions energy: -317.327 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.281 local terms energy: -161.772343 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -522.870293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.870293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.870293 (E_RNA) where: Base-Base interactions energy: -367.822 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.542 local terms energy: -154.506862 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -340.979799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.979799 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -95.268 Base-Backbone interact. energy: -1.598 local terms energy: -114.192342 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -288.223486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.223486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.223486 (E_RNA) where: Base-Base interactions energy: -166.125 where: short stacking energy: -98.167 Base-Backbone interact. energy: -1.010 local terms energy: -121.088661 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -704.946952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.946952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.946952 (E_RNA) where: Base-Base interactions energy: -499.452 where: short stacking energy: -220.572 Base-Backbone interact. energy: -0.724 local terms energy: -204.770684 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -62.372 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -676.013021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.013021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.013021 (E_RNA) where: Base-Base interactions energy: -487.040 where: short stacking energy: -193.668 Base-Backbone interact. energy: -1.237 local terms energy: -187.736261 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.714 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -651.830657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.830657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.830657 (E_RNA) where: Base-Base interactions energy: -465.523 where: short stacking energy: -200.118 Base-Backbone interact. energy: -0.006 local terms energy: -186.301789 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -664.229654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.229654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.229654 (E_RNA) where: Base-Base interactions energy: -465.359 where: short stacking energy: -187.370 Base-Backbone interact. energy: -1.513 local terms energy: -197.357569 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -613.310952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.310952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.310952 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -187.457 Base-Backbone interact. energy: -0.071 local terms energy: -192.216324 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -59.383 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -593.316919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316919 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -185.534 Base-Backbone interact. energy: -0.798 local terms energy: -169.841583 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -30.231 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -538.821807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.821807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821807 (E_RNA) where: Base-Base interactions energy: -391.001 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.848 local terms energy: -146.972699 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -486.694556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.694556 (E_RNA) where: Base-Base interactions energy: -328.909 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.400 local terms energy: -157.385596 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -363.712603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.712603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.712603 (E_RNA) where: Base-Base interactions energy: -224.504 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.234 local terms energy: -138.974861 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -300.943077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.943077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.943077 (E_RNA) where: Base-Base interactions energy: -161.895 where: short stacking energy: -106.247 Base-Backbone interact. energy: 0.875 local terms energy: -139.923397 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -20.486 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -710.763734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.763734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.763734 (E_RNA) where: Base-Base interactions energy: -489.555 where: short stacking energy: -225.062 Base-Backbone interact. energy: -0.946 local terms energy: -220.262762 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -65.173 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: 393 Temperature: 0.950000 Total energy: -681.813730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.813730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.813730 (E_RNA) where: Base-Base interactions energy: -501.348 where: short stacking energy: -196.411 Base-Backbone interact. energy: 0.127 local terms energy: -180.591790 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -651.853653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.853653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.853653 (E_RNA) where: Base-Base interactions energy: -466.187 where: short stacking energy: -208.227 Base-Backbone interact. energy: -0.998 local terms energy: -184.669026 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -607.813218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813218 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -176.895 Base-Backbone interact. energy: -2.262 local terms energy: -173.211159 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -620.381914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.381914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.381914 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -183.370 Base-Backbone interact. energy: -1.613 local terms energy: -189.216825 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -54.652 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -542.183926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183926 (E_RNA) where: Base-Base interactions energy: -366.626 where: short stacking energy: -182.061 Base-Backbone interact. energy: -0.143 local terms energy: -175.415296 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -570.659326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659326 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -167.983 Base-Backbone interact. energy: -1.104 local terms energy: -166.424043 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -471.408975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.408975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.408975 (E_RNA) where: Base-Base interactions energy: -325.413 where: short stacking energy: -136.227 Base-Backbone interact. energy: 1.746 local terms energy: -147.741609 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -355.676474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.676474 (E_RNA) where: Base-Base interactions energy: -226.785 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.449 local terms energy: -128.442912 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -18.898 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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -286.737083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.737083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.737083 (E_RNA) where: Base-Base interactions energy: -167.812 where: short stacking energy: -87.677 Base-Backbone interact. energy: 1.506 local terms energy: -120.431115 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -696.269506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.269506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.269506 (E_RNA) where: Base-Base interactions energy: -476.508 where: short stacking energy: -217.880 Base-Backbone interact. energy: -1.380 local terms energy: -218.381738 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -63.046 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -684.077447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.077447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.077447 (E_RNA) where: Base-Base interactions energy: -496.421 where: short stacking energy: -197.098 Base-Backbone interact. energy: -0.866 local terms energy: -186.791007 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -638.834892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.834892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.834892 (E_RNA) where: Base-Base interactions energy: -447.692 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.252 local terms energy: -190.891447 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -54.476 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -628.435657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.435657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.435657 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -179.354 Base-Backbone interact. energy: -0.792 local terms energy: -188.801878 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -633.405226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.405226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.405226 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -178.315 Base-Backbone interact. energy: -1.255 local terms energy: -186.390778 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -43.214 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: 394 Temperature: 1.150000 Total energy: -522.101658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.101658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.101658 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.444 local terms energy: -160.406596 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -565.634994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634994 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -164.526 Base-Backbone interact. energy: 0.540 local terms energy: -171.721545 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -478.963401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.963401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.963401 (E_RNA) where: Base-Base interactions energy: -319.667 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.766 local terms energy: -158.530573 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -355.673845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.673845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.673845 (E_RNA) where: Base-Base interactions energy: -237.557 where: short stacking energy: -117.293 Base-Backbone interact. energy: -1.327 local terms energy: -116.790390 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -274.424608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.424608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.424608 (E_RNA) where: Base-Base interactions energy: -164.038 where: short stacking energy: -62.965 Base-Backbone interact. energy: 3.036 local terms energy: -113.422912 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -705.546687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.546687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.546687 (E_RNA) where: Base-Base interactions energy: -492.088 where: short stacking energy: -213.684 Base-Backbone interact. energy: -1.058 local terms energy: -212.400832 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -664.755900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.755900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.755900 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -193.925 Base-Backbone interact. energy: -2.517 local terms energy: -187.950211 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -655.798165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.798165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.798165 (E_RNA) where: Base-Base interactions energy: -463.069 where: short stacking energy: -206.427 Base-Backbone interact. energy: -1.126 local terms energy: -191.602999 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -621.076696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.076696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.076696 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -186.722 Base-Backbone interact. energy: -0.633 local terms energy: -195.213368 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -615.616888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.616888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.616888 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -187.939 Base-Backbone interact. energy: -1.091 local terms energy: -172.150477 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -577.640593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.640593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640593 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -168.761 Base-Backbone interact. energy: -2.140 local terms energy: -168.293476 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -532.875087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.875087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.875087 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.127 local terms energy: -149.798141 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -470.472726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.472726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.472726 (E_RNA) where: Base-Base interactions energy: -320.626 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.814 local terms energy: -149.033424 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -373.217885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.217885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217885 (E_RNA) where: Base-Base interactions energy: -216.023 where: short stacking energy: -107.768 Base-Backbone interact. energy: -0.776 local terms energy: -156.418904 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -279.573915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.573915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.573915 (E_RNA) where: Base-Base interactions energy: -138.187 where: short stacking energy: -79.841 Base-Backbone interact. energy: -0.337 local terms energy: -141.049735 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -11.120 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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -715.497811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.497811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.497811 (E_RNA) where: Base-Base interactions energy: -490.307 where: short stacking energy: -216.163 Base-Backbone interact. energy: -1.260 local terms energy: -223.930613 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -63.192 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -676.526116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.526116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.526116 (E_RNA) where: Base-Base interactions energy: -479.186 where: short stacking energy: -180.481 Base-Backbone interact. energy: -1.687 local terms energy: -195.652896 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -632.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.175633 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -191.143 Base-Backbone interact. energy: -0.619 local terms energy: -194.104075 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -53.810 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -630.079838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.079838 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -200.933 Base-Backbone interact. energy: -0.086 local terms energy: -184.908610 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -611.362494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.362494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362494 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -175.013 Base-Backbone interact. energy: 1.236 local terms energy: -189.843988 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -613.593910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.593910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.593910 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -185.629 Base-Backbone interact. energy: -0.067 local terms energy: -166.164605 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -528.046347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046347 (E_RNA) where: Base-Base interactions energy: -365.003 where: short stacking energy: -170.860 Base-Backbone interact. energy: 0.580 local terms energy: -163.622885 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -45.321 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: 396 Temperature: 1.250000 Total energy: -477.647145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.647145 (E_RNA) where: Base-Base interactions energy: -318.947 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.454 local terms energy: -158.245979 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -279.384590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.384590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.384590 (E_RNA) where: Base-Base interactions energy: -158.403 where: short stacking energy: -92.390 Base-Backbone interact. energy: 3.743 local terms energy: -124.724490 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -17.532 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: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -370.785776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.785776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.785776 (E_RNA) where: Base-Base interactions energy: -228.087 where: short stacking energy: -120.416 Base-Backbone interact. energy: -0.649 local terms energy: -142.049972 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -18.819 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -700.672890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.672890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.672890 (E_RNA) where: Base-Base interactions energy: -476.067 where: short stacking energy: -219.495 Base-Backbone interact. energy: -1.295 local terms energy: -223.311605 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -66.454 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -677.942204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.942204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.942204 (E_RNA) where: Base-Base interactions energy: -490.129 where: short stacking energy: -201.755 Base-Backbone interact. energy: -1.464 local terms energy: -186.349446 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -58.722 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -648.103396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.103396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.103396 (E_RNA) where: Base-Base interactions energy: -457.578 where: short stacking energy: -200.601 Base-Backbone interact. energy: -1.324 local terms energy: -189.201303 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -638.594921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.594921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.594921 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -201.537 Base-Backbone interact. energy: -1.457 local terms energy: -189.911331 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -601.801456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801456 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -184.334 Base-Backbone interact. energy: -2.058 local terms energy: -182.007494 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -599.433274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433274 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -182.481 Base-Backbone interact. energy: 1.787 local terms energy: -186.668280 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -51.286 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -535.969673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969673 (E_RNA) where: Base-Base interactions energy: -366.252 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.660 local terms energy: -169.057364 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -476.999952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.999952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.999952 (E_RNA) where: Base-Base interactions energy: -322.214 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.860 local terms energy: -153.926206 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -32.941 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -299.758867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.758867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.758867 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -88.427 Base-Backbone interact. energy: -0.995 local terms energy: -130.075210 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -15.473 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: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -350.129090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.129090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.129090 (E_RNA) where: Base-Base interactions energy: -235.455 where: short stacking energy: -103.220 Base-Backbone interact. energy: 0.011 local terms energy: -114.684633 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -700.319928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.319928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.319928 (E_RNA) where: Base-Base interactions energy: -489.343 where: short stacking energy: -214.161 Base-Backbone interact. energy: -0.741 local terms energy: -210.236403 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -680.166522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.166522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.166522 (E_RNA) where: Base-Base interactions energy: -490.955 where: short stacking energy: -196.358 Base-Backbone interact. energy: -0.793 local terms energy: -188.418704 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -647.739434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.739434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.739434 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -203.866 Base-Backbone interact. energy: -0.729 local terms energy: -201.037434 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -625.527784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.527784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.527784 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -178.242 Base-Backbone interact. energy: -1.304 local terms energy: -193.868064 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -603.595073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.595073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595073 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -182.515 Base-Backbone interact. energy: -2.667 local terms energy: -174.009825 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -40.337 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -603.191635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.191635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191635 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -186.728 Base-Backbone interact. energy: -1.017 local terms energy: -176.108099 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -522.704766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.704766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.704766 (E_RNA) where: Base-Base interactions energy: -352.790 where: short stacking energy: -156.456 Base-Backbone interact. energy: 2.201 local terms energy: -172.115283 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -468.784049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.784049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.784049 (E_RNA) where: Base-Base interactions energy: -314.974 where: short stacking energy: -141.382 Base-Backbone interact. energy: 1.971 local terms energy: -155.780693 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -352.475206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.475206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.475206 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -103.091 Base-Backbone interact. energy: 1.948 local terms energy: -131.126324 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -266.421105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.421105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.421105 (E_RNA) where: Base-Base interactions energy: -146.931 where: short stacking energy: -74.491 Base-Backbone interact. energy: 2.708 local terms energy: -122.198685 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -685.656021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.656021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.656021 (E_RNA) where: Base-Base interactions energy: -462.085 where: short stacking energy: -205.298 Base-Backbone interact. energy: -1.769 local terms energy: -221.801950 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -658.628763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.628763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.628763 (E_RNA) where: Base-Base interactions energy: -458.945 where: short stacking energy: -204.461 Base-Backbone interact. energy: -0.535 local terms energy: -199.149099 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -663.423695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.423695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.423695 (E_RNA) where: Base-Base interactions energy: -482.578 where: short stacking energy: -187.459 Base-Backbone interact. energy: 0.849 local terms energy: -181.695047 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -635.346726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.346726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.346726 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -184.063 Base-Backbone interact. energy: -0.368 local terms energy: -190.895149 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -610.313969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.313969 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -184.523 Base-Backbone interact. energy: -0.217 local terms energy: -183.096177 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -46.072 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: 399 Temperature: 1.150000 Total energy: -587.726330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726330 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -189.551 Base-Backbone interact. energy: -1.658 local terms energy: -178.497696 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -49.890 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -525.073702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.073702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.073702 (E_RNA) where: Base-Base interactions energy: -344.997 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.555 local terms energy: -179.521982 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -42.430 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -458.549498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.549498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.549498 (E_RNA) where: Base-Base interactions energy: -304.180 where: short stacking energy: -140.043 Base-Backbone interact. energy: -0.636 local terms energy: -153.732887 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -363.558583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.558583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.558583 (E_RNA) where: Base-Base interactions energy: -217.287 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.590 local terms energy: -145.681884 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -275.875207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.875207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.875207 (E_RNA) where: Base-Base interactions energy: -160.295 where: short stacking energy: -86.656 Base-Backbone interact. energy: 3.183 local terms energy: -118.763375 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -698.689830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.689830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.689830 (E_RNA) where: Base-Base interactions energy: -487.258 where: short stacking energy: -216.980 Base-Backbone interact. energy: 0.527 local terms energy: -211.958202 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -660.945067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.945067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.945067 (E_RNA) where: Base-Base interactions energy: -457.908 where: short stacking energy: -211.605 Base-Backbone interact. energy: -0.311 local terms energy: -202.725608 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -56.905 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -657.567186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.567186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.567186 (E_RNA) where: Base-Base interactions energy: -473.328 where: short stacking energy: -198.850 Base-Backbone interact. energy: -1.030 local terms energy: -183.208692 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -55.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -640.491281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.491281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.491281 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -187.141 Base-Backbone interact. energy: 0.684 local terms energy: -203.413835 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -622.647948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.647948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.647948 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -193.441 Base-Backbone interact. energy: -0.563 local terms energy: -184.753140 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -594.688300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688300 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -179.871 Base-Backbone interact. energy: 1.843 local terms energy: -186.179170 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -49.729 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -547.923732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.923732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923732 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.976 local terms energy: -177.298708 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -464.056393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.056393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.056393 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -134.199 Base-Backbone interact. energy: -1.101 local terms energy: -149.359943 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -358.664710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664710 (E_RNA) where: Base-Base interactions energy: -227.126 where: short stacking energy: -111.472 Base-Backbone interact. energy: 0.922 local terms energy: -132.461554 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -252.642487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.642487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.642487 (E_RNA) where: Base-Base interactions energy: -124.548 where: short stacking energy: -65.074 Base-Backbone interact. energy: -0.829 local terms energy: -127.265731 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -4.492 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -707.321375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.321375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.321375 (E_RNA) where: Base-Base interactions energy: -486.000 where: short stacking energy: -213.846 Base-Backbone interact. energy: -0.934 local terms energy: -220.386672 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -65.694 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -675.532472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.532472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.532472 (E_RNA) where: Base-Base interactions energy: -488.932 where: short stacking energy: -201.753 Base-Backbone interact. energy: -0.545 local terms energy: -186.055172 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -52.474 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -652.208461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.208461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.208461 (E_RNA) where: Base-Base interactions energy: -458.603 where: short stacking energy: -209.508 Base-Backbone interact. energy: 0.179 local terms energy: -193.784188 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -639.546499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.546499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.546499 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -194.122 Base-Backbone interact. energy: -1.881 local terms energy: -191.977852 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -603.248324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.248324 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -187.311 Base-Backbone interact. energy: -1.000 local terms energy: -179.611976 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -600.003750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003750 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -187.798 Base-Backbone interact. energy: -1.001 local terms energy: -178.967272 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -503.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.152723 (E_RNA) where: Base-Base interactions energy: -354.853 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.321 local terms energy: -147.979113 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -467.268278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.268278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268278 (E_RNA) where: Base-Base interactions energy: -307.005 where: short stacking energy: -151.668 Base-Backbone interact. energy: 0.648 local terms energy: -160.911562 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -42.332 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -376.762762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.762762 (E_RNA) where: Base-Base interactions energy: -248.165 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.288 local terms energy: -128.310154 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -251.961674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.961674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.961674 (E_RNA) where: Base-Base interactions energy: -143.166 where: short stacking energy: -76.117 Base-Backbone interact. energy: 3.148 local terms energy: -111.943883 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -4.325 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: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -714.348335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.348335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.348335 (E_RNA) where: Base-Base interactions energy: -494.781 where: short stacking energy: -218.977 Base-Backbone interact. energy: -0.007 local terms energy: -219.559945 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -62.697 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: 402 Temperature: 0.950000 Total energy: -672.438944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.438944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.438944 (E_RNA) where: Base-Base interactions energy: -484.149 where: short stacking energy: -203.764 Base-Backbone interact. energy: 0.615 local terms energy: -188.904225 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -651.274258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.274258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.274258 (E_RNA) where: Base-Base interactions energy: -464.971 where: short stacking energy: -210.477 Base-Backbone interact. energy: -0.659 local terms energy: -185.644021 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -624.586605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.586605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.586605 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -183.967 Base-Backbone interact. energy: -1.266 local terms energy: -179.898111 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -53.413 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -596.377220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377220 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -175.731 Base-Backbone interact. energy: -1.604 local terms energy: -181.273422 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -572.813962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.813962 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -167.361 Base-Backbone interact. energy: 0.112 local terms energy: -182.203160 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -494.145448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.145448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.145448 (E_RNA) where: Base-Base interactions energy: -323.489 where: short stacking energy: -146.709 Base-Backbone interact. energy: 3.500 local terms energy: -174.156545 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -502.704412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.704412 (E_RNA) where: Base-Base interactions energy: -339.718 where: short stacking energy: -155.388 Base-Backbone interact. energy: -1.186 local terms energy: -161.800401 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -342.336397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.336397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.336397 (E_RNA) where: Base-Base interactions energy: -202.014 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.400 local terms energy: -139.923229 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -256.030011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.030011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.030011 (E_RNA) where: Base-Base interactions energy: -136.265 where: short stacking energy: -78.053 Base-Backbone interact. energy: -0.341 local terms energy: -119.424089 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -12.615 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -719.186863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.186863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.186863 (E_RNA) where: Base-Base interactions energy: -497.544 where: short stacking energy: -219.604 Base-Backbone interact. energy: -0.586 local terms energy: -221.056228 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -65.815 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -675.094002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.094002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.094002 (E_RNA) where: Base-Base interactions energy: -473.797 where: short stacking energy: -199.466 Base-Backbone interact. energy: -2.035 local terms energy: -199.261572 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -650.958963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.958963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.958963 (E_RNA) where: Base-Base interactions energy: -478.307 where: short stacking energy: -198.388 Base-Backbone interact. energy: -0.866 local terms energy: -171.785315 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -47.878 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -623.214752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.214752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.214752 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -184.889 Base-Backbone interact. energy: -1.247 local terms energy: -196.180896 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -56.478 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -606.165117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.165117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165117 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -181.878 Base-Backbone interact. energy: -0.283 local terms energy: -172.450498 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -562.839498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839498 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.789 local terms energy: -150.932794 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.682 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -494.352322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.352322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.352322 (E_RNA) where: Base-Base interactions energy: -333.753 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.411 local terms energy: -160.188090 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -510.974810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.974810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.974810 (E_RNA) where: Base-Base interactions energy: -351.134 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.054 local terms energy: -159.786601 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -330.652683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.652683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.652683 (E_RNA) where: Base-Base interactions energy: -210.809 where: short stacking energy: -119.531 Base-Backbone interact. energy: -0.215 local terms energy: -119.628536 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -253.925973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.925973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.925973 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -80.984 Base-Backbone interact. energy: -0.838 local terms energy: -111.862705 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -5.543 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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -714.031187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.031187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.031187 (E_RNA) where: Base-Base interactions energy: -507.502 where: short stacking energy: -229.544 Base-Backbone interact. energy: -0.807 local terms energy: -205.722320 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -668.031299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.031299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.031299 (E_RNA) where: Base-Base interactions energy: -464.309 where: short stacking energy: -207.302 Base-Backbone interact. energy: -1.061 local terms energy: -202.661880 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -673.037282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.037282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.037282 (E_RNA) where: Base-Base interactions energy: -493.977 where: short stacking energy: -193.057 Base-Backbone interact. energy: -1.451 local terms energy: -177.609345 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -47.431 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: 404 Temperature: 1.050000 Total energy: -615.420832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.420832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.420832 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -178.097 Base-Backbone interact. energy: -0.986 local terms energy: -185.328806 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -626.636488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.636488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.636488 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -190.849 Base-Backbone interact. energy: -1.261 local terms energy: -195.337189 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -557.577556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.577556 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.657 local terms energy: -143.306146 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -533.325695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.325695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.325695 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -185.705 Base-Backbone interact. energy: -0.900 local terms energy: -170.357631 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -515.144976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.144976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144976 (E_RNA) where: Base-Base interactions energy: -348.837 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.487 local terms energy: -165.821549 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -41.321 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -360.871537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.871537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.871537 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.506 local terms energy: -132.209014 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -21.266 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: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -248.457464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.457464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.457464 (E_RNA) where: Base-Base interactions energy: -135.569 where: short stacking energy: -76.580 Base-Backbone interact. energy: -0.399 local terms energy: -112.489934 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -25.085 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -704.263194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.263194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.263194 (E_RNA) where: Base-Base interactions energy: -489.198 where: short stacking energy: -226.718 Base-Backbone interact. energy: -1.028 local terms energy: -214.036469 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -64.749 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: 405 Temperature: 0.950000 Total energy: -672.030914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.030914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.030914 (E_RNA) where: Base-Base interactions energy: -484.236 where: short stacking energy: -197.542 Base-Backbone interact. energy: -0.198 local terms energy: -187.596253 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -57.562 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -664.949282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.949282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.949282 (E_RNA) where: Base-Base interactions energy: -462.886 where: short stacking energy: -209.474 Base-Backbone interact. energy: -0.005 local terms energy: -202.058710 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -617.641426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.641426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.641426 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -185.341 Base-Backbone interact. energy: -0.645 local terms energy: -179.616088 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -52.800 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -630.037393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.037393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.037393 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -191.975 Base-Backbone interact. energy: -0.185 local terms energy: -193.328113 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -58.965 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -566.538754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.538754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538754 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.863 local terms energy: -185.960005 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -44.949 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -533.590344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.590344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590344 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.102 local terms energy: -172.000586 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -516.043095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.043095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.043095 (E_RNA) where: Base-Base interactions energy: -349.260 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.856 local terms energy: -165.926763 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -39.772 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -365.885846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.885846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.885846 (E_RNA) where: Base-Base interactions energy: -217.850 where: short stacking energy: -114.233 Base-Backbone interact. energy: 0.602 local terms energy: -148.638306 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -253.510800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.510800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.510800 (E_RNA) where: Base-Base interactions energy: -134.714 where: short stacking energy: -74.640 Base-Backbone interact. energy: -1.040 local terms energy: -117.756640 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -4.800 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: 406 Temperature: 0.900000 Total energy: -692.657839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.657839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.657839 (E_RNA) where: Base-Base interactions energy: -500.499 where: short stacking energy: -197.685 Base-Backbone interact. energy: -1.451 local terms energy: -190.707968 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.051 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -699.579115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.579115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.579115 (E_RNA) where: Base-Base interactions energy: -491.793 where: short stacking energy: -220.773 Base-Backbone interact. energy: -0.640 local terms energy: -207.145442 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -647.123600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.123600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.123600 (E_RNA) where: Base-Base interactions energy: -450.578 where: short stacking energy: -208.585 Base-Backbone interact. energy: -1.096 local terms energy: -195.449037 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -636.771113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.771113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.771113 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -187.557 Base-Backbone interact. energy: 0.659 local terms energy: -190.462828 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -51.809 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -627.530961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.530961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.530961 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -190.184 Base-Backbone interact. energy: 0.653 local terms energy: -192.855672 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -60.406 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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -542.678657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.678657 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -154.196 Base-Backbone interact. energy: 0.641 local terms energy: -165.273208 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -548.367669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367669 (E_RNA) where: Base-Base interactions energy: -359.238 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.877 local terms energy: -188.252634 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -473.896752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.896752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.896752 (E_RNA) where: Base-Base interactions energy: -321.373 where: short stacking energy: -142.953 Base-Backbone interact. energy: -1.093 local terms energy: -151.430526 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -365.694411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.694411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.694411 (E_RNA) where: Base-Base interactions energy: -226.946 where: short stacking energy: -126.613 Base-Backbone interact. energy: 0.327 local terms energy: -139.075281 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -29.229 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -260.921277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.921277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921277 (E_RNA) where: Base-Base interactions energy: -141.414 where: short stacking energy: -84.777 Base-Backbone interact. energy: 0.211 local terms energy: -119.718109 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -7.056 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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -686.256795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.256795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.256795 (E_RNA) where: Base-Base interactions energy: -487.367 where: short stacking energy: -199.745 Base-Backbone interact. energy: -1.321 local terms energy: -197.568950 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -698.136231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.136231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.136231 (E_RNA) where: Base-Base interactions energy: -498.925 where: short stacking energy: -214.000 Base-Backbone interact. energy: -0.241 local terms energy: -198.970162 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -67.415 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -646.771755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.771755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.771755 (E_RNA) where: Base-Base interactions energy: -458.266 where: short stacking energy: -207.810 Base-Backbone interact. energy: -0.351 local terms energy: -188.155003 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -621.140233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.140233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.140233 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -191.024 Base-Backbone interact. energy: -0.132 local terms energy: -181.447290 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -635.525253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.525253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.525253 (E_RNA) where: Base-Base interactions energy: -453.744 where: short stacking energy: -196.286 Base-Backbone interact. energy: -1.293 local terms energy: -180.488100 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -548.497336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.497336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497336 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.759 local terms energy: -185.708672 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -513.074930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.074930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074930 (E_RNA) where: Base-Base interactions energy: -353.060 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.411 local terms energy: -159.604097 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.633 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -462.660966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.660966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.660966 (E_RNA) where: Base-Base interactions energy: -304.818 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.312 local terms energy: -157.530853 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -18.534 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: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -363.222818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.222818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.222818 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -119.481 Base-Backbone interact. energy: 4.779 local terms energy: -132.842842 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.447 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -276.541221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.541221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.541221 (E_RNA) where: Base-Base interactions energy: -160.009 where: short stacking energy: -90.814 Base-Backbone interact. energy: -0.543 local terms energy: -115.989130 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -709.269674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.269674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.269674 (E_RNA) where: Base-Base interactions energy: -498.939 where: short stacking energy: -217.561 Base-Backbone interact. energy: -0.390 local terms energy: -209.941073 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -674.397736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.397736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.397736 (E_RNA) where: Base-Base interactions energy: -486.039 where: short stacking energy: -195.934 Base-Backbone interact. energy: -1.360 local terms energy: -186.999249 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -637.737295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.737295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.737295 (E_RNA) where: Base-Base interactions energy: -452.745 where: short stacking energy: -213.552 Base-Backbone interact. energy: -0.287 local terms energy: -184.704857 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -56.583 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -625.769891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.769891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.769891 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -189.472 Base-Backbone interact. energy: -0.901 local terms energy: -187.480193 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -622.401479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.401479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.401479 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -190.242 Base-Backbone interact. energy: -0.114 local terms energy: -192.498827 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -52.674 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -558.902875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902875 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -187.415 Base-Backbone interact. energy: -0.453 local terms energy: -173.594648 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -526.157492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157492 (E_RNA) where: Base-Base interactions energy: -361.102 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.575 local terms energy: -164.479891 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -481.138703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.138703 (E_RNA) where: Base-Base interactions energy: -317.048 where: short stacking energy: -137.408 Base-Backbone interact. energy: 0.203 local terms energy: -164.294037 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -42.287 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -356.179396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.179396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.179396 (E_RNA) where: Base-Base interactions energy: -216.979 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.278 local terms energy: -138.922849 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -16.990 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: 408 Temperature: 1.350000 Total energy: -274.867705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867705 (E_RNA) where: Base-Base interactions energy: -139.532 where: short stacking energy: -78.231 Base-Backbone interact. energy: -1.485 local terms energy: -133.851429 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -14.486 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -714.287050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.287050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.287050 (E_RNA) where: Base-Base interactions energy: -488.117 where: short stacking energy: -219.368 Base-Backbone interact. energy: 1.320 local terms energy: -227.490182 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -68.842 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: 409 Temperature: 0.950000 Total energy: -674.928600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.928600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.928600 (E_RNA) where: Base-Base interactions energy: -466.424 where: short stacking energy: -199.038 Base-Backbone interact. energy: -0.516 local terms energy: -207.989015 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -641.753259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.753259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.753259 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -200.114 Base-Backbone interact. energy: -0.190 local terms energy: -199.294137 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -616.918973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.918973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.918973 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -183.143 Base-Backbone interact. energy: 0.806 local terms energy: -197.419563 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -624.586015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.586015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.586015 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -184.766 Base-Backbone interact. energy: -0.031 local terms energy: -199.913437 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -544.813785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.813785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.813785 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -179.194 Base-Backbone interact. energy: 0.384 local terms energy: -166.348852 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -560.970992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.970992 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -161.765 Base-Backbone interact. energy: 0.266 local terms energy: -161.494042 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -492.857510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857510 (E_RNA) where: Base-Base interactions energy: -319.973 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.241 local terms energy: -172.643946 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -349.320063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.320063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.320063 (E_RNA) where: Base-Base interactions energy: -213.004 where: short stacking energy: -112.837 Base-Backbone interact. energy: 1.187 local terms energy: -137.502945 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -24.560 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -249.248915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.248915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.248915 (E_RNA) where: Base-Base interactions energy: -127.319 where: short stacking energy: -77.751 Base-Backbone interact. energy: -1.229 local terms energy: -120.700789 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -704.720645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.720645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.720645 (E_RNA) where: Base-Base interactions energy: -488.663 where: short stacking energy: -215.652 Base-Backbone interact. energy: -0.956 local terms energy: -215.101331 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -682.726350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.726350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.726350 (E_RNA) where: Base-Base interactions energy: -480.872 where: short stacking energy: -200.123 Base-Backbone interact. energy: -0.574 local terms energy: -201.279703 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -55.513 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -639.423787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.423787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.423787 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -198.677 Base-Backbone interact. energy: -0.451 local terms energy: -206.567512 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -634.951181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.951181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.951181 (E_RNA) where: Base-Base interactions energy: -429.732 where: short stacking energy: -200.494 Base-Backbone interact. energy: -0.942 local terms energy: -204.276207 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -53.472 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -639.305687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.305687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.305687 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -198.253 Base-Backbone interact. energy: -0.829 local terms energy: -209.451752 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -60.376 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -556.741303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.741303 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -179.272 Base-Backbone interact. energy: -0.382 local terms energy: -182.012741 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -581.007295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007295 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -163.155 Base-Backbone interact. energy: -1.576 local terms energy: -173.577511 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -471.418780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.418780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.418780 (E_RNA) where: Base-Base interactions energy: -313.518 where: short stacking energy: -137.061 Base-Backbone interact. energy: -0.204 local terms energy: -157.696446 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -343.068095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.068095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.068095 (E_RNA) where: Base-Base interactions energy: -207.050 where: short stacking energy: -107.878 Base-Backbone interact. energy: -1.409 local terms energy: -134.608332 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -17.532 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -277.592024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.592024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.592024 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.969 local terms energy: -103.799997 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -705.673276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.673276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.673276 (E_RNA) where: Base-Base interactions energy: -494.533 where: short stacking energy: -221.720 Base-Backbone interact. energy: -0.130 local terms energy: -211.009636 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -63.765 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: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -686.771023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.771023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.771023 (E_RNA) where: Base-Base interactions energy: -496.216 where: short stacking energy: -204.775 Base-Backbone interact. energy: 0.066 local terms energy: -190.620927 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -657.829212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.829212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.829212 (E_RNA) where: Base-Base interactions energy: -457.883 where: short stacking energy: -208.044 Base-Backbone interact. energy: -0.187 local terms energy: -199.759628 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -57.378 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -629.548335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.548335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.548335 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -186.248 Base-Backbone interact. energy: -0.472 local terms energy: -184.174500 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -610.636258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.636258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.636258 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -181.181 Base-Backbone interact. energy: -0.768 local terms energy: -183.356025 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -581.923525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923525 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.986 local terms energy: -189.331889 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -565.829850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.829850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.829850 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -184.759 Base-Backbone interact. energy: -1.092 local terms energy: -184.927150 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -54.955 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -468.553735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.553735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.553735 (E_RNA) where: Base-Base interactions energy: -331.365 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.501 local terms energy: -136.688499 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -41.949 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -338.664645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.664645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.664645 (E_RNA) where: Base-Base interactions energy: -226.128 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.682 local terms energy: -111.854766 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -256.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.438857 (E_RNA) where: Base-Base interactions energy: -145.827 where: short stacking energy: -85.382 Base-Backbone interact. energy: 8.202 local terms energy: -118.812930 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -691.152842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.152842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.152842 (E_RNA) where: Base-Base interactions energy: -492.615 where: short stacking energy: -207.912 Base-Backbone interact. energy: 1.353 local terms energy: -199.890822 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -696.544088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.544088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.544088 (E_RNA) where: Base-Base interactions energy: -487.675 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.002 local terms energy: -208.867690 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -62.687 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: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -647.331328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.331328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.331328 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -188.276 Base-Backbone interact. energy: -0.126 local terms energy: -195.616559 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -51.635 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -634.630401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.630401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.630401 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -196.483 Base-Backbone interact. energy: -0.128 local terms energy: -200.976969 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -612.547288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.547288 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -184.813 Base-Backbone interact. energy: -0.374 local terms energy: -174.037983 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -612.862223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.862223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862223 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -195.831 Base-Backbone interact. energy: -0.016 local terms energy: -190.351955 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -59.782 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: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -547.602908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602908 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -173.844 Base-Backbone interact. energy: -1.818 local terms energy: -176.986097 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -477.658988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.658988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.658988 (E_RNA) where: Base-Base interactions energy: -323.073 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.755 local terms energy: -153.830598 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -353.367836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.367836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.367836 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -111.478 Base-Backbone interact. energy: 1.613 local terms energy: -130.053417 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -260.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.593790 (E_RNA) where: Base-Base interactions energy: -140.999 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.966 local terms energy: -118.628998 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -691.867302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.867302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.867302 (E_RNA) where: Base-Base interactions energy: -500.325 where: short stacking energy: -214.374 Base-Backbone interact. energy: 0.552 local terms energy: -192.094777 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -691.511697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.511697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.511697 (E_RNA) where: Base-Base interactions energy: -482.245 where: short stacking energy: -209.227 Base-Backbone interact. energy: -0.249 local terms energy: -209.017899 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -653.086035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.086035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.086035 (E_RNA) where: Base-Base interactions energy: -462.522 where: short stacking energy: -208.369 Base-Backbone interact. energy: -0.284 local terms energy: -190.279901 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -56.411 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -636.639042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.639042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.639042 (E_RNA) where: Base-Base interactions energy: -448.475 where: short stacking energy: -189.846 Base-Backbone interact. energy: 0.556 local terms energy: -188.719793 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -49.276 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -622.162489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.162489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.162489 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -195.849 Base-Backbone interact. energy: 0.440 local terms energy: -194.407638 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -55.249 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -572.876571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.876571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.876571 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -175.876 Base-Backbone interact. energy: -0.526 local terms energy: -183.237347 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -48.835 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -583.399821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399821 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.157 local terms energy: -178.796389 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -52.126 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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -492.191013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.191013 (E_RNA) where: Base-Base interactions energy: -337.709 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.908 local terms energy: -153.574548 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -23.124 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -354.180356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.180356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.180356 (E_RNA) where: Base-Base interactions energy: -225.271 where: short stacking energy: -104.741 Base-Backbone interact. energy: -1.956 local terms energy: -126.953504 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -23.250 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: 413 Temperature: 1.350000 Total energy: -248.102764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.102764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.102764 (E_RNA) where: Base-Base interactions energy: -135.629 where: short stacking energy: -86.351 Base-Backbone interact. energy: -1.468 local terms energy: -111.005835 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -14.917 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -712.200952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.200952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.200952 (E_RNA) where: Base-Base interactions energy: -506.241 where: short stacking energy: -219.601 Base-Backbone interact. energy: -0.164 local terms energy: -205.795741 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -674.855868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.855868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.855868 (E_RNA) where: Base-Base interactions energy: -475.123 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.964 local terms energy: -198.768889 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -650.342353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.342353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.342353 (E_RNA) where: Base-Base interactions energy: -467.210 where: short stacking energy: -190.445 Base-Backbone interact. energy: -0.045 local terms energy: -183.087642 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -51.501 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -609.697043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.697043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697043 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -191.638 Base-Backbone interact. energy: -1.163 local terms energy: -180.048076 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -619.117255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.117255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.117255 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -185.163 Base-Backbone interact. energy: 2.236 local terms energy: -192.487270 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -552.423583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.423583 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.626 local terms energy: -171.401556 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -570.289579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.289579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289579 (E_RNA) where: Base-Base interactions energy: -390.794 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.054 local terms energy: -179.441949 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -49.650 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -496.897332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.897332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.897332 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.186 local terms energy: -150.844764 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -355.875448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.875448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.875448 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -107.795 Base-Backbone interact. energy: -0.891 local terms energy: -138.653219 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -242.275676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.275676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.275676 (E_RNA) where: Base-Base interactions energy: -137.281 where: short stacking energy: -74.880 Base-Backbone interact. energy: 2.093 local terms energy: -107.087347 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -705.502808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.502808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.502808 (E_RNA) where: Base-Base interactions energy: -502.002 where: short stacking energy: -226.640 Base-Backbone interact. energy: -0.539 local terms energy: -202.961579 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -62.957 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -667.150494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.150494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.150494 (E_RNA) where: Base-Base interactions energy: -473.785 where: short stacking energy: -194.424 Base-Backbone interact. energy: -0.165 local terms energy: -193.200783 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -656.661971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.661971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.661971 (E_RNA) where: Base-Base interactions energy: -451.482 where: short stacking energy: -197.265 Base-Backbone interact. energy: -0.152 local terms energy: -205.027976 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -628.489499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.489499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.489499 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -187.186 Base-Backbone interact. energy: 0.170 local terms energy: -195.867583 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -54.858 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -593.481704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481704 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -178.772 Base-Backbone interact. energy: -0.409 local terms energy: -170.436321 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -562.931625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.931625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931625 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.852 local terms energy: -169.727261 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -41.190 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -533.422252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.422252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422252 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.145 local terms energy: -174.620004 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -466.002531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.002531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.002531 (E_RNA) where: Base-Base interactions energy: -317.157 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.490 local terms energy: -148.355549 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -407.701566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.701566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.701566 (E_RNA) where: Base-Base interactions energy: -268.042 where: short stacking energy: -123.842 Base-Backbone interact. energy: 0.843 local terms energy: -140.502904 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -257.516787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.516787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.516787 (E_RNA) where: Base-Base interactions energy: -144.018 where: short stacking energy: -74.887 Base-Backbone interact. energy: -0.649 local terms energy: -112.850473 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -673.883059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.883059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.883059 (E_RNA) where: Base-Base interactions energy: -477.400 where: short stacking energy: -188.775 Base-Backbone interact. energy: 4.618 local terms energy: -201.101156 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -691.856938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.856938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.856938 (E_RNA) where: Base-Base interactions energy: -483.834 where: short stacking energy: -218.181 Base-Backbone interact. energy: -0.049 local terms energy: -207.973691 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -666.383257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.383257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.383257 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -203.163 Base-Backbone interact. energy: -0.050 local terms energy: -199.249702 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -628.601219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.601219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.601219 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -194.489 Base-Backbone interact. energy: -0.109 local terms energy: -187.356412 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -52.630 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -589.275672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275672 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.100 local terms energy: -180.726178 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -594.689197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689197 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -179.408 Base-Backbone interact. energy: 1.162 local terms energy: -165.238119 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -42.622 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: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -554.290851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290851 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -170.652 Base-Backbone interact. energy: 0.630 local terms energy: -169.850093 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -473.106747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.106747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.106747 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.116 local terms energy: -164.898516 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -25.505 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -379.439544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.439544 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.173 local terms energy: -136.029799 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -262.203583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.203583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.203583 (E_RNA) where: Base-Base interactions energy: -152.832 where: short stacking energy: -69.934 Base-Backbone interact. energy: -1.924 local terms energy: -107.447177 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -674.168009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.168009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.168009 (E_RNA) where: Base-Base interactions energy: -488.018 where: short stacking energy: -199.542 Base-Backbone interact. energy: 1.049 local terms energy: -187.199810 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -692.173687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.173687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.173687 (E_RNA) where: Base-Base interactions energy: -478.436 where: short stacking energy: -211.796 Base-Backbone interact. energy: -1.076 local terms energy: -212.661799 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -653.210087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.210087 (E_RNA) where: Base-Base interactions energy: -461.251 where: short stacking energy: -192.958 Base-Backbone interact. energy: -0.374 local terms energy: -191.585415 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -54.919 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: 417 Temperature: 1.050000 Total energy: -635.990237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.990237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.990237 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -186.192 Base-Backbone interact. energy: 0.131 local terms energy: -201.541207 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -614.776952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.776952 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -182.185 Base-Backbone interact. energy: -0.757 local terms energy: -189.144694 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -53.495 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -588.541473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.541473 (E_RNA) where: Base-Base interactions energy: -417.212 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.864 local terms energy: -170.466056 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -527.295939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.295939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.295939 (E_RNA) where: Base-Base interactions energy: -354.966 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.057 local terms energy: -172.273145 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -466.533750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.533750 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -147.808 Base-Backbone interact. energy: 0.022 local terms energy: -149.041694 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -14.596 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -341.904472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.904472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.904472 (E_RNA) where: Base-Base interactions energy: -211.436 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.433 local terms energy: -130.035200 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -268.432296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.432296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.432296 (E_RNA) where: Base-Base interactions energy: -135.329 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.618 local terms energy: -132.485841 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -15.119 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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -700.437435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.437435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.437435 (E_RNA) where: Base-Base interactions energy: -478.773 where: short stacking energy: -209.901 Base-Backbone interact. energy: -0.015 local terms energy: -221.650005 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -667.802600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.802600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.802600 (E_RNA) where: Base-Base interactions energy: -479.815 where: short stacking energy: -191.468 Base-Backbone interact. energy: -0.015 local terms energy: -187.972413 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.889 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -646.920477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.920477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.920477 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.554 local terms energy: -203.544929 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -637.028027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.028027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.028027 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -193.940 Base-Backbone interact. energy: -0.919 local terms energy: -190.923666 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -599.931125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.931125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.931125 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -193.076 Base-Backbone interact. energy: -0.627 local terms energy: -167.037273 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -52.891 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: 418 Temperature: 1.150000 Total energy: -583.760580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.760580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760580 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.766 local terms energy: -172.888825 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -518.172292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.172292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.172292 (E_RNA) where: Base-Base interactions energy: -342.419 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.087 local terms energy: -175.665902 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -462.459985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.459985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.459985 (E_RNA) where: Base-Base interactions energy: -303.084 where: short stacking energy: -152.780 Base-Backbone interact. energy: -1.340 local terms energy: -158.035937 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -336.757624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.757624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.757624 (E_RNA) where: Base-Base interactions energy: -204.918 where: short stacking energy: -106.098 Base-Backbone interact. energy: -1.611 local terms energy: -130.229306 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -244.979433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.979433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.979433 (E_RNA) where: Base-Base interactions energy: -141.403 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.293 local terms energy: -103.283061 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -705.456319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.456319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.456319 (E_RNA) where: Base-Base interactions energy: -483.880 where: short stacking energy: -211.480 Base-Backbone interact. energy: -0.356 local terms energy: -221.219708 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -61.914 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -675.314789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.314789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.314789 (E_RNA) where: Base-Base interactions energy: -501.492 where: short stacking energy: -198.091 Base-Backbone interact. energy: -0.673 local terms energy: -173.150427 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -643.929099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.929099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.929099 (E_RNA) where: Base-Base interactions energy: -454.293 where: short stacking energy: -192.501 Base-Backbone interact. energy: -0.914 local terms energy: -188.722366 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.352 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -646.251285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.251285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.251285 (E_RNA) where: Base-Base interactions energy: -460.001 where: short stacking energy: -195.849 Base-Backbone interact. energy: -1.173 local terms energy: -185.076987 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -597.311347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311347 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -185.138 Base-Backbone interact. energy: 0.378 local terms energy: -166.290555 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -553.859348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.859348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859348 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.254 local terms energy: -182.056476 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -54.202 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: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -557.864251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.864251 (E_RNA) where: Base-Base interactions energy: -390.609 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.268 local terms energy: -166.986844 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -33.131 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -447.015789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.015789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.015789 (E_RNA) where: Base-Base interactions energy: -300.720 where: short stacking energy: -136.233 Base-Backbone interact. energy: -1.687 local terms energy: -144.608629 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -344.014336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.014336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.014336 (E_RNA) where: Base-Base interactions energy: -218.041 where: short stacking energy: -97.535 Base-Backbone interact. energy: 0.191 local terms energy: -126.164155 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -18.159 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -243.529668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.529668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.529668 (E_RNA) where: Base-Base interactions energy: -142.220 where: short stacking energy: -77.511 Base-Backbone interact. energy: 2.321 local terms energy: -103.631170 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -3.300 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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -714.953327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.953327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.953327 (E_RNA) where: Base-Base interactions energy: -497.383 where: short stacking energy: -219.928 Base-Backbone interact. energy: -0.800 local terms energy: -216.769787 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -668.343242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.343242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.343242 (E_RNA) where: Base-Base interactions energy: -482.698 where: short stacking energy: -205.962 Base-Backbone interact. energy: 0.005 local terms energy: -185.649516 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -653.804000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.804000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.804000 (E_RNA) where: Base-Base interactions energy: -466.279 where: short stacking energy: -197.271 Base-Backbone interact. energy: 0.375 local terms energy: -187.899839 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.653 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -623.600753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.600753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.600753 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -186.531 Base-Backbone interact. energy: 1.717 local terms energy: -186.239978 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -51.317 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -578.836995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836995 (E_RNA) where: Base-Base interactions energy: -390.010 where: short stacking energy: -177.379 Base-Backbone interact. energy: -0.672 local terms energy: -188.155567 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.850552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850552 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.392 local terms energy: -176.173354 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -570.257568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257568 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -168.512 Base-Backbone interact. energy: -1.032 local terms energy: -166.610614 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -461.601628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.601628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.601628 (E_RNA) where: Base-Base interactions energy: -311.355 where: short stacking energy: -135.431 Base-Backbone interact. energy: -0.349 local terms energy: -149.898176 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -352.335035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.335035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.335035 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -108.803 Base-Backbone interact. energy: 1.717 local terms energy: -137.410608 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -229.310283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.310283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.310283 (E_RNA) where: Base-Base interactions energy: -111.946 where: short stacking energy: -59.847 Base-Backbone interact. energy: 0.839 local terms energy: -118.203417 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -709.849125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.849125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.849125 (E_RNA) where: Base-Base interactions energy: -489.325 where: short stacking energy: -226.939 Base-Backbone interact. energy: -0.317 local terms energy: -220.208062 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -64.531 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -671.628443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.628443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.628443 (E_RNA) where: Base-Base interactions energy: -480.463 where: short stacking energy: -196.389 Base-Backbone interact. energy: -0.275 local terms energy: -190.890840 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -52.568 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -658.434750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.434750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.434750 (E_RNA) where: Base-Base interactions energy: -461.571 where: short stacking energy: -198.146 Base-Backbone interact. energy: -0.442 local terms energy: -196.422274 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -55.227 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: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -621.610013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.610013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.610013 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -190.963 Base-Backbone interact. energy: -1.844 local terms energy: -182.088925 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -573.057271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057271 (E_RNA) where: Base-Base interactions energy: -379.982 where: short stacking energy: -178.819 Base-Backbone interact. energy: -1.243 local terms energy: -191.832220 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -597.577615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577615 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -175.902 Base-Backbone interact. energy: -0.121 local terms energy: -174.710149 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -538.293080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.293080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.293080 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.178 local terms energy: -163.907757 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -482.937303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.937303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937303 (E_RNA) where: Base-Base interactions energy: -315.193 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.447 local terms energy: -167.296530 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -43.262 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -381.967003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.967003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.967003 (E_RNA) where: Base-Base interactions energy: -234.095 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.287 local terms energy: -147.584998 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -247.806859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.806859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.806859 (E_RNA) where: Base-Base interactions energy: -123.575 where: short stacking energy: -80.026 Base-Backbone interact. energy: 0.184 local terms energy: -124.415674 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -13.435 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -701.230160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.230160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.230160 (E_RNA) where: Base-Base interactions energy: -488.090 where: short stacking energy: -211.335 Base-Backbone interact. energy: -0.357 local terms energy: -212.783876 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -675.717822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.717822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.717822 (E_RNA) where: Base-Base interactions energy: -490.655 where: short stacking energy: -197.241 Base-Backbone interact. energy: -0.386 local terms energy: -184.676824 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -660.821037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.821037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.821037 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -195.403 Base-Backbone interact. energy: -0.283 local terms energy: -209.715810 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -629.539462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.539462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.539462 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -185.058 Base-Backbone interact. energy: -0.926 local terms energy: -191.952217 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -604.288306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.288306 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -178.708 Base-Backbone interact. energy: -0.682 local terms energy: -176.629925 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -551.549943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549943 (E_RNA) where: Base-Base interactions energy: -374.986 where: short stacking energy: -184.668 Base-Backbone interact. energy: -0.198 local terms energy: -176.365863 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -492.568413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.568413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.568413 (E_RNA) where: Base-Base interactions energy: -327.118 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.536 local terms energy: -164.915282 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -556.557655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.557655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557655 (E_RNA) where: Base-Base interactions energy: -388.188 where: short stacking energy: -176.742 Base-Backbone interact. energy: -2.011 local terms energy: -166.358644 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -386.011447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.011447 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -120.307 Base-Backbone interact. energy: -1.291 local terms energy: -127.342814 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -27.662 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: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -282.849863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.849863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.849863 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -86.285 Base-Backbone interact. energy: 1.655 local terms energy: -123.496644 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -714.926514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.926514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.926514 (E_RNA) where: Base-Base interactions energy: -496.284 where: short stacking energy: -222.668 Base-Backbone interact. energy: -1.515 local terms energy: -217.126602 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -666.495576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.495576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.495576 (E_RNA) where: Base-Base interactions energy: -466.834 where: short stacking energy: -207.215 Base-Backbone interact. energy: -0.924 local terms energy: -198.736793 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -61.752 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -671.052709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.052709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.052709 (E_RNA) where: Base-Base interactions energy: -483.083 where: short stacking energy: -201.012 Base-Backbone interact. energy: -0.272 local terms energy: -187.697381 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -612.971849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.971849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.971849 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -171.760 Base-Backbone interact. energy: -1.378 local terms energy: -179.961676 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -617.781905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.781905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.781905 (E_RNA) where: Base-Base interactions energy: -444.056 where: short stacking energy: -190.642 Base-Backbone interact. energy: 0.594 local terms energy: -174.320370 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -559.746168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746168 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -173.942 Base-Backbone interact. energy: 0.881 local terms energy: -186.815377 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -47.740 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -481.344957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.344957 (E_RNA) where: Base-Base interactions energy: -317.068 where: short stacking energy: -139.097 Base-Backbone interact. energy: -1.023 local terms energy: -163.254832 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -508.431023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.431023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.431023 (E_RNA) where: Base-Base interactions energy: -355.439 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.253 local terms energy: -152.739651 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.710 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -404.580521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.580521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.580521 (E_RNA) where: Base-Base interactions energy: -262.104 where: short stacking energy: -122.340 Base-Backbone interact. energy: -1.744 local terms energy: -140.732470 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -251.263330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.263330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.263330 (E_RNA) where: Base-Base interactions energy: -126.476 where: short stacking energy: -77.922 Base-Backbone interact. energy: 2.834 local terms energy: -127.621750 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -8.571 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -708.192404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.192404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.192404 (E_RNA) where: Base-Base interactions energy: -498.280 where: short stacking energy: -227.239 Base-Backbone interact. energy: -1.952 local terms energy: -207.960152 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -64.674 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -666.301277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.301277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.301277 (E_RNA) where: Base-Base interactions energy: -464.035 where: short stacking energy: -201.568 Base-Backbone interact. energy: -0.681 local terms energy: -201.584902 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -64.007 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -677.072300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.072300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.072300 (E_RNA) where: Base-Base interactions energy: -484.456 where: short stacking energy: -203.129 Base-Backbone interact. energy: -0.820 local terms energy: -191.796571 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -633.978956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.978956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.978956 (E_RNA) where: Base-Base interactions energy: -467.420 where: short stacking energy: -193.036 Base-Backbone interact. energy: -0.843 local terms energy: -165.715407 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -619.685435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.685435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.685435 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -185.308 Base-Backbone interact. energy: -1.335 local terms energy: -186.067800 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -569.216048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.216048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216048 (E_RNA) where: Base-Base interactions energy: -377.167 where: short stacking energy: -186.155 Base-Backbone interact. energy: -0.056 local terms energy: -191.993698 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -534.945846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945846 (E_RNA) where: Base-Base interactions energy: -380.470 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.283 local terms energy: -154.192195 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.530 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: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -485.856527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.856527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.856527 (E_RNA) where: Base-Base interactions energy: -321.309 where: short stacking energy: -147.161 Base-Backbone interact. energy: 0.369 local terms energy: -164.916800 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -419.064688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.064688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.064688 (E_RNA) where: Base-Base interactions energy: -293.549 where: short stacking energy: -144.077 Base-Backbone interact. energy: -0.935 local terms energy: -124.580898 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -25.564 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -255.828573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.828573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.828573 (E_RNA) where: Base-Base interactions energy: -160.254 where: short stacking energy: -90.296 Base-Backbone interact. energy: -1.177 local terms energy: -94.397811 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -0.069 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: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -706.172000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.172000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.172000 (E_RNA) where: Base-Base interactions energy: -493.974 where: short stacking energy: -219.452 Base-Backbone interact. energy: -0.158 local terms energy: -212.040308 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -65.222 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: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -674.916007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.916007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.916007 (E_RNA) where: Base-Base interactions energy: -483.942 where: short stacking energy: -197.044 Base-Backbone interact. energy: -0.033 local terms energy: -190.941053 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -672.472710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.472710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.472710 (E_RNA) where: Base-Base interactions energy: -473.703 where: short stacking energy: -213.376 Base-Backbone interact. energy: -0.439 local terms energy: -198.330821 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -628.120139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.120139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.120139 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -190.783 Base-Backbone interact. energy: -1.897 local terms energy: -192.587318 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -607.899280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.899280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.899280 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -188.861 Base-Backbone interact. energy: -0.300 local terms energy: -167.778160 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -562.994452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.994452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.994452 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.351 local terms energy: -191.920390 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -550.729398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.729398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729398 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.269 local terms energy: -164.472977 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -42.895 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: 425 Temperature: 1.250000 Total energy: -475.243730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.243730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.243730 (E_RNA) where: Base-Base interactions energy: -313.390 where: short stacking energy: -155.296 Base-Backbone interact. energy: -1.251 local terms energy: -160.603198 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -43.627 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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -429.763609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.763609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.763609 (E_RNA) where: Base-Base interactions energy: -286.843 where: short stacking energy: -112.683 Base-Backbone interact. energy: -0.156 local terms energy: -142.763931 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -272.792690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.792690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.792690 (E_RNA) where: Base-Base interactions energy: -160.943 where: short stacking energy: -92.696 Base-Backbone interact. energy: 1.740 local terms energy: -113.589879 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -15.772 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -709.053310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.053310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.053310 (E_RNA) where: Base-Base interactions energy: -493.279 where: short stacking energy: -224.450 Base-Backbone interact. energy: -0.427 local terms energy: -215.346679 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -682.507345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.507345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.507345 (E_RNA) where: Base-Base interactions energy: -476.827 where: short stacking energy: -195.393 Base-Backbone interact. energy: 0.320 local terms energy: -206.000892 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -646.853578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.853578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.853578 (E_RNA) where: Base-Base interactions energy: -448.138 where: short stacking energy: -200.405 Base-Backbone interact. energy: -1.082 local terms energy: -197.633152 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -635.017299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.017299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.017299 (E_RNA) where: Base-Base interactions energy: -454.081 where: short stacking energy: -199.690 Base-Backbone interact. energy: -0.613 local terms energy: -180.323324 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -53.800 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: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -608.871637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.871637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.871637 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -184.845 Base-Backbone interact. energy: -0.693 local terms energy: -169.185418 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -18.759 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -545.943522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.943522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943522 (E_RNA) where: Base-Base interactions energy: -370.711 where: short stacking energy: -170.102 Base-Backbone interact. energy: -1.205 local terms energy: -174.027296 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -588.253287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253287 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -190.465 Base-Backbone interact. energy: -0.935 local terms energy: -162.918553 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -471.311836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.311836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311836 (E_RNA) where: Base-Base interactions energy: -314.326 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.240 local terms energy: -156.745442 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -39.499 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -432.465691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.465691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.465691 (E_RNA) where: Base-Base interactions energy: -277.762 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.510 local terms energy: -154.194109 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -31.375 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -289.557113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.557113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.557113 (E_RNA) where: Base-Base interactions energy: -182.311 where: short stacking energy: -94.782 Base-Backbone interact. energy: -1.587 local terms energy: -105.659151 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -16.319 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -723.073779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.073779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.073779 (E_RNA) where: Base-Base interactions energy: -505.470 where: short stacking energy: -222.465 Base-Backbone interact. energy: -0.742 local terms energy: -216.862189 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -682.172474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.172474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.172474 (E_RNA) where: Base-Base interactions energy: -488.852 where: short stacking energy: -202.761 Base-Backbone interact. energy: -0.245 local terms energy: -193.075567 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -657.333796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.333796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.333796 (E_RNA) where: Base-Base interactions energy: -456.252 where: short stacking energy: -210.730 Base-Backbone interact. energy: -0.918 local terms energy: -200.164184 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -616.954088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.954088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.954088 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -169.873 Base-Backbone interact. energy: -1.226 local terms energy: -191.016335 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -612.016802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.016802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016802 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -194.263 Base-Backbone interact. energy: -1.134 local terms energy: -176.473471 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -596.514643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514643 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -169.411 Base-Backbone interact. energy: -1.166 local terms energy: -184.086151 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -532.422260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.422260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422260 (E_RNA) where: Base-Base interactions energy: -363.749 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.781 local terms energy: -167.892735 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -464.086107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.086107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.086107 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -153.308 Base-Backbone interact. energy: 0.783 local terms energy: -166.274859 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -418.425523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.425523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.425523 (E_RNA) where: Base-Base interactions energy: -269.308 where: short stacking energy: -129.069 Base-Backbone interact. energy: 0.925 local terms energy: -150.042227 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -32.815 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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -251.520297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.520297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.520297 (E_RNA) where: Base-Base interactions energy: -130.087 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.353 local terms energy: -121.080084 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -14.431 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -707.113525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.113525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.113525 (E_RNA) where: Base-Base interactions energy: -504.015 where: short stacking energy: -215.230 Base-Backbone interact. energy: -0.004 local terms energy: -203.094040 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -64.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -676.780102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.780102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.780102 (E_RNA) where: Base-Base interactions energy: -480.664 where: short stacking energy: -202.190 Base-Backbone interact. energy: -1.519 local terms energy: -194.596657 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -55.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -647.389689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.389689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.389689 (E_RNA) where: Base-Base interactions energy: -452.553 where: short stacking energy: -200.227 Base-Backbone interact. energy: 0.615 local terms energy: -195.451706 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -634.173139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.173139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.173139 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -193.979 Base-Backbone interact. energy: 0.144 local terms energy: -200.837206 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -624.727179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.727179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.727179 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -188.727 Base-Backbone interact. energy: -0.818 local terms energy: -187.351552 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -577.966996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.966996 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.420 local terms energy: -169.998313 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -524.621329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.621329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.621329 (E_RNA) where: Base-Base interactions energy: -344.378 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.643 local terms energy: -179.600054 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -44.585 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: 428 Temperature: 1.250000 Total energy: -464.520283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.520283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.520283 (E_RNA) where: Base-Base interactions energy: -316.472 where: short stacking energy: -126.303 Base-Backbone interact. energy: 0.216 local terms energy: -148.263731 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -30.401 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: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -370.147510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.147510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147510 (E_RNA) where: Base-Base interactions energy: -227.759 where: short stacking energy: -111.433 Base-Backbone interact. energy: -0.223 local terms energy: -142.165352 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -19.683 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -248.240425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.240425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.240425 (E_RNA) where: Base-Base interactions energy: -139.102 where: short stacking energy: -73.834 Base-Backbone interact. energy: -1.108 local terms energy: -108.030971 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -716.435561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.435561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.435561 (E_RNA) where: Base-Base interactions energy: -493.192 where: short stacking energy: -211.387 Base-Backbone interact. energy: -0.013 local terms energy: -223.230448 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -671.411606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.411606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.411606 (E_RNA) where: Base-Base interactions energy: -472.537 where: short stacking energy: -197.233 Base-Backbone interact. energy: 0.322 local terms energy: -199.196314 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -57.407 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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -657.622033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.622033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.622033 (E_RNA) where: Base-Base interactions energy: -455.692 where: short stacking energy: -204.890 Base-Backbone interact. energy: -0.703 local terms energy: -201.226869 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -639.814199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.814199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.814199 (E_RNA) where: Base-Base interactions energy: -449.350 where: short stacking energy: -193.343 Base-Backbone interact. energy: -0.842 local terms energy: -189.622245 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -54.403 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -633.445589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.445589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.445589 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -192.950 Base-Backbone interact. energy: -0.881 local terms energy: -193.214869 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -60.582 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -539.156269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.156269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.156269 (E_RNA) where: Base-Base interactions energy: -366.605 where: short stacking energy: -175.730 Base-Backbone interact. energy: -0.629 local terms energy: -171.922075 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -567.988537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.988537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988537 (E_RNA) where: Base-Base interactions energy: -391.592 where: short stacking energy: -163.109 Base-Backbone interact. energy: -1.253 local terms energy: -175.143800 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -454.523539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.523539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.523539 (E_RNA) where: Base-Base interactions energy: -307.776 where: short stacking energy: -143.319 Base-Backbone interact. energy: -1.473 local terms energy: -145.273962 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -354.724909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.724909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.724909 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.625 local terms energy: -124.142123 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -327.140706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.140706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.140706 (E_RNA) where: Base-Base interactions energy: -208.370 where: short stacking energy: -91.129 Base-Backbone interact. energy: 2.155 local terms energy: -120.925095 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -706.556842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.556842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.556842 (E_RNA) where: Base-Base interactions energy: -493.792 where: short stacking energy: -216.362 Base-Backbone interact. energy: -0.707 local terms energy: -212.057850 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -675.537325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.537325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.537325 (E_RNA) where: Base-Base interactions energy: -481.695 where: short stacking energy: -186.743 Base-Backbone interact. energy: -0.727 local terms energy: -193.114888 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -637.396277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.396277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.396277 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -199.339 Base-Backbone interact. energy: -1.649 local terms energy: -203.231996 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -624.943565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.943565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.943565 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -190.986 Base-Backbone interact. energy: -1.815 local terms energy: -177.147807 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -625.029297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.029297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029297 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -195.835 Base-Backbone interact. energy: -1.908 local terms energy: -188.141337 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -515.928371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.928371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928371 (E_RNA) where: Base-Base interactions energy: -358.779 where: short stacking energy: -167.572 Base-Backbone interact. energy: 0.066 local terms energy: -157.216086 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -581.137062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.137062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137062 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -170.801 Base-Backbone interact. energy: -1.377 local terms energy: -167.224363 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -464.586706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.586706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.586706 (E_RNA) where: Base-Base interactions energy: -309.600 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.025 local terms energy: -154.961438 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -355.777895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.777895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.777895 (E_RNA) where: Base-Base interactions energy: -227.857 where: short stacking energy: -116.200 Base-Backbone interact. energy: 5.115 local terms energy: -133.036476 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -333.757006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.757006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.757006 (E_RNA) where: Base-Base interactions energy: -209.699 where: short stacking energy: -92.932 Base-Backbone interact. energy: -0.688 local terms energy: -123.369799 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -706.048884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.048884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.048884 (E_RNA) where: Base-Base interactions energy: -497.718 where: short stacking energy: -219.872 Base-Backbone interact. energy: -0.827 local terms energy: -207.503270 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -65.484 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -679.653657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.653657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.653657 (E_RNA) where: Base-Base interactions energy: -478.443 where: short stacking energy: -203.353 Base-Backbone interact. energy: 1.050 local terms energy: -202.260436 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -63.256 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: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -655.587506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.587506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.587506 (E_RNA) where: Base-Base interactions energy: -458.074 where: short stacking energy: -194.424 Base-Backbone interact. energy: -0.355 local terms energy: -197.158027 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -57.753 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -630.505513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.505513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.505513 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -191.565 Base-Backbone interact. energy: -2.089 local terms energy: -185.894244 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -63.290 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -613.127005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127005 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -184.751 Base-Backbone interact. energy: -0.054 local terms energy: -200.147353 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -560.751761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.751761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751761 (E_RNA) where: Base-Base interactions energy: -394.434 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.555 local terms energy: -165.762117 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -528.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.646890 (E_RNA) where: Base-Base interactions energy: -356.707 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.634 local terms energy: -171.305088 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -478.308499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.308499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.308499 (E_RNA) where: Base-Base interactions energy: -338.628 where: short stacking energy: -169.519 Base-Backbone interact. energy: 3.592 local terms energy: -143.273009 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -352.278863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.278863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.278863 (E_RNA) where: Base-Base interactions energy: -212.054 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.202 local terms energy: -140.022023 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -323.400327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.400327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.400327 (E_RNA) where: Base-Base interactions energy: -200.893 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.633 local terms energy: -121.874315 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -678.877148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.877148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.877148 (E_RNA) where: Base-Base interactions energy: -482.070 where: short stacking energy: -190.901 Base-Backbone interact. energy: -1.665 local terms energy: -195.142215 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -50.426 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -704.606839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.606839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.606839 (E_RNA) where: Base-Base interactions energy: -486.307 where: short stacking energy: -222.556 Base-Backbone interact. energy: -1.519 local terms energy: -216.780441 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -640.365157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.365157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.365157 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -192.777 Base-Backbone interact. energy: -0.888 local terms energy: -195.867003 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -53.811 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -629.123594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.123594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.123594 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -181.148 Base-Backbone interact. energy: -0.484 local terms energy: -204.249032 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -58.382 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -603.451635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.451635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.451635 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -188.507 Base-Backbone interact. energy: -0.659 local terms energy: -182.593672 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -557.964369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964369 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -179.805 Base-Backbone interact. energy: -0.344 local terms energy: -171.977412 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -515.139134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.139134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139134 (E_RNA) where: Base-Base interactions energy: -344.933 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.576 local terms energy: -169.630305 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -473.913350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.913350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.913350 (E_RNA) where: Base-Base interactions energy: -304.774 where: short stacking energy: -142.178 Base-Backbone interact. energy: 0.203 local terms energy: -169.342701 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -407.312968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.312968 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -120.362 Base-Backbone interact. energy: -1.233 local terms energy: -150.577394 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -328.877543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.877543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.877543 (E_RNA) where: Base-Base interactions energy: -189.561 where: short stacking energy: -106.123 Base-Backbone interact. energy: -1.017 local terms energy: -138.299575 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -686.274750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.274750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.274750 (E_RNA) where: Base-Base interactions energy: -495.863 where: short stacking energy: -199.680 Base-Backbone interact. energy: -1.272 local terms energy: -189.139908 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -696.988025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.988025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.988025 (E_RNA) where: Base-Base interactions energy: -478.661 where: short stacking energy: -199.774 Base-Backbone interact. energy: -1.286 local terms energy: -217.041002 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -66.521 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -641.871963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.871963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.871963 (E_RNA) where: Base-Base interactions energy: -457.439 where: short stacking energy: -202.199 Base-Backbone interact. energy: -0.373 local terms energy: -184.059999 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -605.379837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379837 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -179.782 Base-Backbone interact. energy: -0.644 local terms energy: -179.692331 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -618.068995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.068995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.068995 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -179.621 Base-Backbone interact. energy: -0.094 local terms energy: -193.497818 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -55.233 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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -540.214977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.214977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214977 (E_RNA) where: Base-Base interactions energy: -358.199 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.414 local terms energy: -181.601275 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -528.354113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.354113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.354113 (E_RNA) where: Base-Base interactions energy: -374.527 where: short stacking energy: -154.009 Base-Backbone interact. energy: 0.537 local terms energy: -154.363845 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -27.834 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -469.513436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.513436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.513436 (E_RNA) where: Base-Base interactions energy: -315.976 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.132 local terms energy: -153.405075 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -33.896 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -373.720950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.720950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.720950 (E_RNA) where: Base-Base interactions energy: -245.266 where: short stacking energy: -116.601 Base-Backbone interact. energy: 0.258 local terms energy: -128.712697 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -263.726814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.726814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.726814 (E_RNA) where: Base-Base interactions energy: -144.534 where: short stacking energy: -85.184 Base-Backbone interact. energy: 0.052 local terms energy: -119.244801 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -722.386030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.386030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.386030 (E_RNA) where: Base-Base interactions energy: -492.617 where: short stacking energy: -230.163 Base-Backbone interact. energy: -1.059 local terms energy: -228.710630 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -63.052 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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -681.637380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.637380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.637380 (E_RNA) where: Base-Base interactions energy: -485.393 where: short stacking energy: -208.930 Base-Backbone interact. energy: -0.780 local terms energy: -195.464618 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -638.435417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.435417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.435417 (E_RNA) where: Base-Base interactions energy: -450.336 where: short stacking energy: -205.527 Base-Backbone interact. energy: -0.769 local terms energy: -187.330279 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -58.907 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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -616.821110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.821110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.821110 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -179.162 Base-Backbone interact. energy: -1.134 local terms energy: -181.451563 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -611.408331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408331 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -188.259 Base-Backbone interact. energy: -0.546 local terms energy: -194.335561 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -548.620731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.620731 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -180.324 Base-Backbone interact. energy: -2.360 local terms energy: -155.344921 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -52.422 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -512.925936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.925936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.925936 (E_RNA) where: Base-Base interactions energy: -360.655 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.217 local terms energy: -152.053482 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -444.869766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.869766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.869766 (E_RNA) where: Base-Base interactions energy: -290.647 where: short stacking energy: -149.161 Base-Backbone interact. energy: -1.052 local terms energy: -153.170570 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -33.736 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: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -387.242168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.242168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.242168 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.930 local terms energy: -146.629574 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -18.226 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -212.660619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.660619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.660619 (E_RNA) where: Base-Base interactions energy: -95.482 where: short stacking energy: -71.137 Base-Backbone interact. energy: 3.550 local terms energy: -120.728630 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -2.594 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -701.527933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.527933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.527933 (E_RNA) where: Base-Base interactions energy: -492.659 where: short stacking energy: -218.477 Base-Backbone interact. energy: -0.004 local terms energy: -208.865342 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -688.299512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.299512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.299512 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -208.886 Base-Backbone interact. energy: -1.168 local terms energy: -198.025599 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -57.091 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -642.347080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.347080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.347080 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -191.608 Base-Backbone interact. energy: -1.015 local terms energy: -198.646452 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -614.031257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.031257 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -198.271 Base-Backbone interact. energy: -2.037 local terms energy: -180.046274 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -615.941189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.941189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.941189 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -184.198 Base-Backbone interact. energy: -0.827 local terms energy: -191.792684 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -556.205279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.205279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205279 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -178.070 Base-Backbone interact. energy: -0.734 local terms energy: -171.796593 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -517.854561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.854561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.854561 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.331 local terms energy: -148.238296 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -463.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.361474 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.194 local terms energy: -161.283447 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -20.311 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -341.111313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.111313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.111313 (E_RNA) where: Base-Base interactions energy: -218.627 where: short stacking energy: -107.396 Base-Backbone interact. energy: -1.008 local terms energy: -121.477028 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -204.555530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.555530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.555530 (E_RNA) where: Base-Base interactions energy: -103.543 where: short stacking energy: -64.724 Base-Backbone interact. energy: 0.482 local terms energy: -101.494404 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -710.997791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.997791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.997791 (E_RNA) where: Base-Base interactions energy: -485.214 where: short stacking energy: -219.807 Base-Backbone interact. energy: -1.201 local terms energy: -224.582725 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -65.154 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -666.156539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.156539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.156539 (E_RNA) where: Base-Base interactions energy: -475.624 where: short stacking energy: -184.480 Base-Backbone interact. energy: 0.166 local terms energy: -190.699229 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -637.705710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.705710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.705710 (E_RNA) where: Base-Base interactions energy: -450.529 where: short stacking energy: -203.188 Base-Backbone interact. energy: -0.028 local terms energy: -187.148425 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -621.629934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.629934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.629934 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -196.345 Base-Backbone interact. energy: 0.885 local terms energy: -188.376858 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -573.978063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978063 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -189.824 Base-Backbone interact. energy: -1.103 local terms energy: -178.515221 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -580.397705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397705 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -170.768 Base-Backbone interact. energy: -1.045 local terms energy: -173.548513 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -517.255801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.255801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.255801 (E_RNA) where: Base-Base interactions energy: -376.439 where: short stacking energy: -150.857 Base-Backbone interact. energy: -1.275 local terms energy: -139.541887 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -18.939 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: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -472.114329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.114329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.114329 (E_RNA) where: Base-Base interactions energy: -303.351 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.295 local terms energy: -168.468827 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -21.552 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -363.601344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.601344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.601344 (E_RNA) where: Base-Base interactions energy: -221.467 where: short stacking energy: -106.834 Base-Backbone interact. energy: 1.510 local terms energy: -143.643941 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -204.404230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.404230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.404230 (E_RNA) where: Base-Base interactions energy: -92.752 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.199 local terms energy: -111.453615 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -708.024560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.024560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.024560 (E_RNA) where: Base-Base interactions energy: -487.784 where: short stacking energy: -215.962 Base-Backbone interact. energy: -0.002 local terms energy: -220.238665 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -634.114126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.114126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.114126 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -186.682 Base-Backbone interact. energy: 0.832 local terms energy: -208.968520 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -55.496 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -669.053127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.053127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.053127 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -199.644 Base-Backbone interact. energy: -0.382 local terms energy: -187.954499 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -616.726311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.726311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.726311 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -192.479 Base-Backbone interact. energy: -1.063 local terms energy: -187.288167 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -598.802130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.802130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802130 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -192.831 Base-Backbone interact. energy: -0.115 local terms energy: -190.644274 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -560.546052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.546052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546052 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -168.224 Base-Backbone interact. energy: -1.130 local terms energy: -164.081526 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -562.562780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.562780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.562780 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.663 local terms energy: -156.631050 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -467.024308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.024308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.024308 (E_RNA) where: Base-Base interactions energy: -305.556 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.119 local terms energy: -161.348779 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -385.663489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.663489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.663489 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -106.357 Base-Backbone interact. energy: -1.422 local terms energy: -146.002474 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -173.007903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.007903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.007903 (E_RNA) where: Base-Base interactions energy: -62.947 where: short stacking energy: -54.870 Base-Backbone interact. energy: 0.991 local terms energy: -111.051326 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -710.753584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.753584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.753584 (E_RNA) where: Base-Base interactions energy: -509.184 where: short stacking energy: -208.178 Base-Backbone interact. energy: 0.371 local terms energy: -201.940020 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -649.287966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.287966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.287966 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -198.830 Base-Backbone interact. energy: -0.514 local terms energy: -200.537940 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -661.255483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.255483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.255483 (E_RNA) where: Base-Base interactions energy: -474.244 where: short stacking energy: -190.255 Base-Backbone interact. energy: -0.923 local terms energy: -186.088890 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -49.230 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -622.279713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.279713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.279713 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -190.520 Base-Backbone interact. energy: -0.958 local terms energy: -191.722156 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -56.009 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -564.036514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036514 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.279 local terms energy: -186.011284 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.456172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456172 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -183.810 Base-Backbone interact. energy: 0.499 local terms energy: -166.293891 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -559.552521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552521 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.527 local terms energy: -169.544589 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -464.267472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.267472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.267472 (E_RNA) where: Base-Base interactions energy: -305.159 where: short stacking energy: -155.199 Base-Backbone interact. energy: 0.415 local terms energy: -159.523512 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -357.904646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.904646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.904646 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -127.766 Base-Backbone interact. energy: 0.178 local terms energy: -137.934509 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -190.806772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.806772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.806772 (E_RNA) where: Base-Base interactions energy: -82.744 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.775 local terms energy: -107.287330 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -1.091 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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -700.420785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.420785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.420785 (E_RNA) where: Base-Base interactions energy: -495.232 where: short stacking energy: -225.271 Base-Backbone interact. energy: -1.285 local terms energy: -203.903981 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -63.741 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -676.189278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.189278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.189278 (E_RNA) where: Base-Base interactions energy: -492.761 where: short stacking energy: -195.389 Base-Backbone interact. energy: -0.895 local terms energy: -182.533137 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -647.717918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.717918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.717918 (E_RNA) where: Base-Base interactions energy: -451.666 where: short stacking energy: -202.798 Base-Backbone interact. energy: -0.057 local terms energy: -195.994853 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -635.590996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.590996 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -186.900 Base-Backbone interact. energy: -0.893 local terms energy: -198.020723 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -571.566745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.566745 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -187.804 Base-Backbone interact. energy: -0.273 local terms energy: -174.692113 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -51.287 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -573.095489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095489 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -165.831 Base-Backbone interact. energy: 1.073 local terms energy: -166.708420 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -573.517931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.517931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517931 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -158.563 Base-Backbone interact. energy: -2.036 local terms energy: -174.078109 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -481.364420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.364420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.364420 (E_RNA) where: Base-Base interactions energy: -314.309 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.142 local terms energy: -166.913935 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -339.764574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.764574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.764574 (E_RNA) where: Base-Base interactions energy: -212.407 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.704 local terms energy: -126.652882 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -191.068855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.068855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.068855 (E_RNA) where: Base-Base interactions energy: -78.223 where: short stacking energy: -62.861 Base-Backbone interact. energy: 0.201 local terms energy: -113.047514 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -3.245 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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -703.378513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.378513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.378513 (E_RNA) where: Base-Base interactions energy: -490.889 where: short stacking energy: -214.597 Base-Backbone interact. energy: -0.105 local terms energy: -212.384475 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -669.110442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.110442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.110442 (E_RNA) where: Base-Base interactions energy: -471.202 where: short stacking energy: -199.949 Base-Backbone interact. energy: -2.381 local terms energy: -195.528265 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -57.536 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -656.101850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.101850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.101850 (E_RNA) where: Base-Base interactions energy: -461.325 where: short stacking energy: -208.533 Base-Backbone interact. energy: -1.549 local terms energy: -193.227788 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -644.066107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.066107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.066107 (E_RNA) where: Base-Base interactions energy: -448.736 where: short stacking energy: -200.638 Base-Backbone interact. energy: -0.750 local terms energy: -194.579293 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -588.790722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790722 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -176.265 Base-Backbone interact. energy: 3.563 local terms energy: -161.414289 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -38.890 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -562.110788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.110788 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.160 local terms energy: -181.735341 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.098 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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -566.717388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717388 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -181.172 Base-Backbone interact. energy: -0.170 local terms energy: -168.984090 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -460.093562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.093562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.093562 (E_RNA) where: Base-Base interactions energy: -317.057 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.768 local terms energy: -142.268748 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -340.553270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.553270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553270 (E_RNA) where: Base-Base interactions energy: -220.584 where: short stacking energy: -115.686 Base-Backbone interact. energy: 0.233 local terms energy: -120.202262 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -21.786 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -186.553416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.553416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.553416 (E_RNA) where: Base-Base interactions energy: -77.449 where: short stacking energy: -59.542 Base-Backbone interact. energy: -0.462 local terms energy: -108.642613 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -699.353895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.353895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.353895 (E_RNA) where: Base-Base interactions energy: -480.249 where: short stacking energy: -222.505 Base-Backbone interact. energy: -1.701 local terms energy: -217.404025 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -68.400 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -651.750425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.750425 (E_RNA) where: Base-Base interactions energy: -454.430 where: short stacking energy: -210.435 Base-Backbone interact. energy: -0.142 local terms energy: -197.178480 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -662.985245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.985245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.985245 (E_RNA) where: Base-Base interactions energy: -466.905 where: short stacking energy: -188.256 Base-Backbone interact. energy: -1.165 local terms energy: -194.915341 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -49.089 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -627.469449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.469449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.469449 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -193.378 Base-Backbone interact. energy: 1.741 local terms energy: -189.624523 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -585.530339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530339 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.213 local terms energy: -181.624731 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -591.820408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.820408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820408 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -168.096 Base-Backbone interact. energy: -1.018 local terms energy: -166.376824 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -537.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.140097 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -169.110 Base-Backbone interact. energy: -1.135 local terms energy: -168.344219 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -41.734 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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -444.152214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.152214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.152214 (E_RNA) where: Base-Base interactions energy: -300.640 where: short stacking energy: -136.514 Base-Backbone interact. energy: -1.715 local terms energy: -141.798024 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.897 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -369.759345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.759345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.759345 (E_RNA) where: Base-Base interactions energy: -231.210 where: short stacking energy: -129.095 Base-Backbone interact. energy: -0.495 local terms energy: -138.053767 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -225.551515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.551515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.551515 (E_RNA) where: Base-Base interactions energy: -116.906 where: short stacking energy: -83.109 Base-Backbone interact. energy: -0.526 local terms energy: -108.119425 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -718.733186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.733186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.733186 (E_RNA) where: Base-Base interactions energy: -502.487 where: short stacking energy: -234.506 Base-Backbone interact. energy: -0.806 local terms energy: -215.439909 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -667.861553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.861553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.861553 (E_RNA) where: Base-Base interactions energy: -468.284 where: short stacking energy: -195.983 Base-Backbone interact. energy: -0.566 local terms energy: -199.011611 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -58.629 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -653.741699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.741699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.741699 (E_RNA) where: Base-Base interactions energy: -468.186 where: short stacking energy: -193.399 Base-Backbone interact. energy: -0.697 local terms energy: -184.858158 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -40.323 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: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -622.680666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.680666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.680666 (E_RNA) where: Base-Base interactions energy: -453.878 where: short stacking energy: -196.423 Base-Backbone interact. energy: 0.630 local terms energy: -169.432386 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -595.044057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044057 (E_RNA) where: Base-Base interactions energy: -414.229 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.821 local terms energy: -179.994641 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -40.684 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: 442 Temperature: 1.150000 Total energy: -596.060384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060384 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -179.209 Base-Backbone interact. energy: 0.307 local terms energy: -171.327081 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -524.896135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.896135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896135 (E_RNA) where: Base-Base interactions energy: -349.816 where: short stacking energy: -163.610 Base-Backbone interact. energy: -1.135 local terms energy: -173.944470 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -448.370454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.370454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.370454 (E_RNA) where: Base-Base interactions energy: -296.059 where: short stacking energy: -124.543 Base-Backbone interact. energy: -0.431 local terms energy: -151.880783 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -27.911 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -355.284674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.284674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.284674 (E_RNA) where: Base-Base interactions energy: -220.195 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.686 local terms energy: -134.404122 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -182.296885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.296885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.296885 (E_RNA) where: Base-Base interactions energy: -79.164 where: short stacking energy: -72.064 Base-Backbone interact. energy: -2.161 local terms energy: -100.971057 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -709.065902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.065902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.065902 (E_RNA) where: Base-Base interactions energy: -493.313 where: short stacking energy: -207.583 Base-Backbone interact. energy: -1.196 local terms energy: -214.557289 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -64.173 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: 443 Temperature: 0.950000 Total energy: -687.321106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.321106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.321106 (E_RNA) where: Base-Base interactions energy: -481.384 where: short stacking energy: -196.454 Base-Backbone interact. energy: 1.937 local terms energy: -207.873681 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -648.980640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.980640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.980640 (E_RNA) where: Base-Base interactions energy: -456.058 where: short stacking energy: -190.101 Base-Backbone interact. energy: -0.702 local terms energy: -192.220976 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -614.544849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.544849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.544849 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -178.450 Base-Backbone interact. energy: 0.350 local terms energy: -178.347430 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -622.205229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.205229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.205229 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -183.815 Base-Backbone interact. energy: -0.909 local terms energy: -189.573709 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -531.316772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.316772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.316772 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.691 local terms energy: -166.297703 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -596.307017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.307017 (E_RNA) where: Base-Base interactions energy: -425.426 where: short stacking energy: -187.202 Base-Backbone interact. energy: -0.427 local terms energy: -170.453618 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -429.368872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.368872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.368872 (E_RNA) where: Base-Base interactions energy: -285.245 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.969 local terms energy: -143.154955 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -354.665863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.665863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.665863 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -116.724 Base-Backbone interact. energy: -0.651 local terms energy: -129.413953 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -201.980850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.980850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.980850 (E_RNA) where: Base-Base interactions energy: -93.897 where: short stacking energy: -79.518 Base-Backbone interact. energy: 1.197 local terms energy: -109.280351 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -4.890 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -685.971869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.971869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.971869 (E_RNA) where: Base-Base interactions energy: -484.470 where: short stacking energy: -195.017 Base-Backbone interact. energy: -0.560 local terms energy: -200.941874 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -698.063239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.063239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.063239 (E_RNA) where: Base-Base interactions energy: -484.153 where: short stacking energy: -215.804 Base-Backbone interact. energy: -0.092 local terms energy: -213.818353 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -66.031 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: 444 Temperature: 1.000000 Total energy: -657.291403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.291403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.291403 (E_RNA) where: Base-Base interactions energy: -451.970 where: short stacking energy: -198.867 Base-Backbone interact. energy: -0.315 local terms energy: -205.005913 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -61.133 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -607.972169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.972169 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -177.125 Base-Backbone interact. energy: -0.627 local terms energy: -187.297098 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -50.289 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -626.556707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.556707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.556707 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -197.247 Base-Backbone interact. energy: -0.684 local terms energy: -190.422454 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -58.143 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -555.831898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.831898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.831898 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.896 local terms energy: -169.984954 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -45.620 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -593.087883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.087883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.087883 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -180.137 Base-Backbone interact. energy: -1.143 local terms energy: -171.943736 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -45.564 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: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -424.712754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.712754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.712754 (E_RNA) where: Base-Base interactions energy: -278.208 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.581 local terms energy: -145.922882 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -34.071 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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -355.127355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.127355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.127355 (E_RNA) where: Base-Base interactions energy: -234.614 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.435 local terms energy: -120.078197 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -18.382 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: 444 Temperature: 1.350000 Total energy: -171.562440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.562440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.562440 (E_RNA) where: Base-Base interactions energy: -54.512 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.919 local terms energy: -116.131572 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -676.265518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.265518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.265518 (E_RNA) where: Base-Base interactions energy: -475.017 where: short stacking energy: -190.687 Base-Backbone interact. energy: -0.682 local terms energy: -200.567020 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -696.393705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.393705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.393705 (E_RNA) where: Base-Base interactions energy: -482.296 where: short stacking energy: -217.385 Base-Backbone interact. energy: -0.130 local terms energy: -213.967407 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -649.343011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.343011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.343011 (E_RNA) where: Base-Base interactions energy: -461.742 where: short stacking energy: -195.958 Base-Backbone interact. energy: -0.839 local terms energy: -186.762843 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -625.017799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.017799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.017799 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -186.687 Base-Backbone interact. energy: -0.373 local terms energy: -193.164919 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -53.790 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -611.678723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.678723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678723 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -169.513 Base-Backbone interact. energy: -1.069 local terms energy: -178.783999 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -541.873822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.873822 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.020 local terms energy: -174.636409 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -570.144944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144944 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.321 local terms energy: -173.377804 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -396.172614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.172614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.172614 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -122.953 Base-Backbone interact. energy: 0.172 local terms energy: -135.234151 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -28.540 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -349.504523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.504523 (E_RNA) where: Base-Base interactions energy: -221.963 where: short stacking energy: -100.782 Base-Backbone interact. energy: 2.220 local terms energy: -129.761216 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -181.629716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.629716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.629716 (E_RNA) where: Base-Base interactions energy: -69.223 where: short stacking energy: -58.369 Base-Backbone interact. energy: -0.341 local terms energy: -112.065450 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: 2.108 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -708.845928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.845928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.845928 (E_RNA) where: Base-Base interactions energy: -499.812 where: short stacking energy: -230.467 Base-Backbone interact. energy: -0.957 local terms energy: -208.076555 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -66.981 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -670.832856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.832856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.832856 (E_RNA) where: Base-Base interactions energy: -471.100 where: short stacking energy: -198.681 Base-Backbone interact. energy: -1.723 local terms energy: -198.009692 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -652.194814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.194814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.194814 (E_RNA) where: Base-Base interactions energy: -465.161 where: short stacking energy: -203.837 Base-Backbone interact. energy: -0.273 local terms energy: -186.760910 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -626.061968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.061968 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -202.849 Base-Backbone interact. energy: -1.402 local terms energy: -188.003276 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -52.482 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -599.771555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.771555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771555 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -175.608 Base-Backbone interact. energy: 0.148 local terms energy: -187.130309 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -578.979517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979517 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -204.156 Base-Backbone interact. energy: -0.604 local terms energy: -170.280097 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -572.802784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802784 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -177.329 Base-Backbone interact. energy: -0.548 local terms energy: -173.085475 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -413.748842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.748842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.748842 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -124.246 Base-Backbone interact. energy: -1.307 local terms energy: -128.375489 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -23.300 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -344.695865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.695865 (E_RNA) where: Base-Base interactions energy: -208.665 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.391 local terms energy: -135.639835 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -198.137108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.137108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.137108 (E_RNA) where: Base-Base interactions energy: -78.992 where: short stacking energy: -62.034 Base-Backbone interact. energy: 0.643 local terms energy: -119.787999 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -718.751747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.751747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.751747 (E_RNA) where: Base-Base interactions energy: -504.356 where: short stacking energy: -224.113 Base-Backbone interact. energy: -0.183 local terms energy: -214.212050 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -62.435 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: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -659.981264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.981264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.981264 (E_RNA) where: Base-Base interactions energy: -463.980 where: short stacking energy: -202.416 Base-Backbone interact. energy: -0.401 local terms energy: -195.600455 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -644.221396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.221396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.221396 (E_RNA) where: Base-Base interactions energy: -448.027 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.750 local terms energy: -195.443474 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -632.915555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.915555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.915555 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -180.287 Base-Backbone interact. energy: -0.527 local terms energy: -194.971959 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -606.764925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.764925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.764925 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -181.436 Base-Backbone interact. energy: -1.164 local terms energy: -191.071147 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -48.738 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -583.202130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.202130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202130 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -159.840 Base-Backbone interact. energy: 1.148 local terms energy: -179.517850 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -527.072390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.072390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.072390 (E_RNA) where: Base-Base interactions energy: -350.181 where: short stacking energy: -159.501 Base-Backbone interact. energy: 2.182 local terms energy: -179.072977 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -430.020495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.020495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.020495 (E_RNA) where: Base-Base interactions energy: -281.270 where: short stacking energy: -119.780 Base-Backbone interact. energy: -0.331 local terms energy: -148.420125 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -354.150089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.150089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.150089 (E_RNA) where: Base-Base interactions energy: -224.640 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.409 local terms energy: -129.100398 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -178.166150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.166150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.166150 (E_RNA) where: Base-Base interactions energy: -73.543 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.170 local terms energy: -104.453692 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: 1.873 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: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -716.751375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.751375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.751375 (E_RNA) where: Base-Base interactions energy: -504.214 where: short stacking energy: -226.747 Base-Backbone interact. energy: -0.176 local terms energy: -212.362124 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -657.479744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.479744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.479744 (E_RNA) where: Base-Base interactions energy: -466.155 where: short stacking energy: -197.824 Base-Backbone interact. energy: -0.618 local terms energy: -190.706933 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -55.612 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -678.653384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.653384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.653384 (E_RNA) where: Base-Base interactions energy: -470.863 where: short stacking energy: -204.680 Base-Backbone interact. energy: -0.247 local terms energy: -207.543420 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -624.446258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.446258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.446258 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -187.462 Base-Backbone interact. energy: -1.029 local terms energy: -187.611899 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -592.087799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.087799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087799 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -184.311 Base-Backbone interact. energy: -0.538 local terms energy: -169.921148 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -590.523493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.523493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.523493 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -163.371 Base-Backbone interact. energy: -1.127 local terms energy: -170.247047 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -521.286364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.286364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.286364 (E_RNA) where: Base-Base interactions energy: -352.218 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.478 local terms energy: -168.590368 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -421.830005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.830005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.830005 (E_RNA) where: Base-Base interactions energy: -281.200 where: short stacking energy: -136.955 Base-Backbone interact. energy: 0.448 local terms energy: -141.077863 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -39.647 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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -343.984439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.984439 (E_RNA) where: Base-Base interactions energy: -202.073 where: short stacking energy: -103.167 Base-Backbone interact. energy: -1.034 local terms energy: -140.877160 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -22.480 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -178.475410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.475410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.475410 (E_RNA) where: Base-Base interactions energy: -67.501 where: short stacking energy: -56.175 Base-Backbone interact. energy: -0.554 local terms energy: -110.420522 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -6.597 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: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -714.379558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.379558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.379558 (E_RNA) where: Base-Base interactions energy: -498.407 where: short stacking energy: -213.481 Base-Backbone interact. energy: -0.008 local terms energy: -215.964587 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -671.191026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.191026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.191026 (E_RNA) where: Base-Base interactions energy: -468.743 where: short stacking energy: -201.067 Base-Backbone interact. energy: -0.778 local terms energy: -201.670722 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -55.075 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -649.717571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.717571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.717571 (E_RNA) where: Base-Base interactions energy: -455.277 where: short stacking energy: -193.670 Base-Backbone interact. energy: 0.339 local terms energy: -194.779256 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -638.582795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.582795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.582795 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -202.168 Base-Backbone interact. energy: -0.492 local terms energy: -193.152473 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -602.533776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533776 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -193.063 Base-Backbone interact. energy: -1.737 local terms energy: -168.284639 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -44.867 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -585.280976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.280976 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.038 local terms energy: -172.925085 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -43.782 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -531.110397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.110397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110397 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -178.988 Base-Backbone interact. energy: -0.205 local terms energy: -165.368650 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -373.353235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.353235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.353235 (E_RNA) where: Base-Base interactions energy: -243.942 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.976 local terms energy: -128.435089 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -385.986199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.986199 (E_RNA) where: Base-Base interactions energy: -236.294 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.306 local terms energy: -149.386929 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -177.138439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.138439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.138439 (E_RNA) where: Base-Base interactions energy: -76.191 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.956 local terms energy: -99.991367 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: 6.212 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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -713.322419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.322419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.322419 (E_RNA) where: Base-Base interactions energy: -507.863 where: short stacking energy: -226.191 Base-Backbone interact. energy: -1.266 local terms energy: -204.193395 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -62.881 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -674.278687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.278687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.278687 (E_RNA) where: Base-Base interactions energy: -468.189 where: short stacking energy: -203.200 Base-Backbone interact. energy: -1.082 local terms energy: -205.007401 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -53.285 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -647.499576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.499576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.499576 (E_RNA) where: Base-Base interactions energy: -450.788 where: short stacking energy: -194.230 Base-Backbone interact. energy: -0.123 local terms energy: -196.588255 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -636.995418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.995418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.995418 (E_RNA) where: Base-Base interactions energy: -458.175 where: short stacking energy: -190.257 Base-Backbone interact. energy: -0.352 local terms energy: -178.467836 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -612.781493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.781493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.781493 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -189.134 Base-Backbone interact. energy: -0.047 local terms energy: -187.558026 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -589.680205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.680205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680205 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.309 local terms energy: -180.312127 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -543.551892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.551892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551892 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -158.077 Base-Backbone interact. energy: 0.700 local terms energy: -176.730018 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -40.126 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -367.745299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.745299 (E_RNA) where: Base-Base interactions energy: -223.972 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.584 local terms energy: -143.189383 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -403.106270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.106270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.106270 (E_RNA) where: Base-Base interactions energy: -260.547 where: short stacking energy: -113.980 Base-Backbone interact. energy: -1.157 local terms energy: -141.402865 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -25.305 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -192.769119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.769119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.769119 (E_RNA) where: Base-Base interactions energy: -81.392 where: short stacking energy: -72.460 Base-Backbone interact. energy: -0.090 local terms energy: -111.286514 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -713.348387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.348387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.348387 (E_RNA) where: Base-Base interactions energy: -498.273 where: short stacking energy: -215.619 Base-Backbone interact. energy: -0.805 local terms energy: -214.270321 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -62.697 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: 451 Temperature: 0.950000 Total energy: -677.549548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.549548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.549548 (E_RNA) where: Base-Base interactions energy: -481.188 where: short stacking energy: -197.350 Base-Backbone interact. energy: -0.791 local terms energy: -195.570734 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -645.132372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.132372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.132372 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -190.852 Base-Backbone interact. energy: 0.043 local terms energy: -199.033890 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -627.138931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.138931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.138931 (E_RNA) where: Base-Base interactions energy: -455.341 where: short stacking energy: -179.290 Base-Backbone interact. energy: -0.356 local terms energy: -171.441519 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -44.913 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -596.228563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.228563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.228563 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -185.375 Base-Backbone interact. energy: -0.008 local terms energy: -178.335692 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -561.076484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.076484 (E_RNA) where: Base-Base interactions energy: -380.481 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.689 local terms energy: -179.906464 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -575.199808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.199808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199808 (E_RNA) where: Base-Base interactions energy: -405.544 where: short stacking energy: -179.935 Base-Backbone interact. energy: -1.102 local terms energy: -168.553630 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -438.362505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.362505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362505 (E_RNA) where: Base-Base interactions energy: -299.009 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.136 local terms energy: -139.217095 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -23.328 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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -361.039142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.039142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.039142 (E_RNA) where: Base-Base interactions energy: -218.139 where: short stacking energy: -118.447 Base-Backbone interact. energy: 0.071 local terms energy: -142.971685 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -199.510933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.510933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.510933 (E_RNA) where: Base-Base interactions energy: -79.521 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.459 local terms energy: -119.530959 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -15.690 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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -711.749493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.749493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.749493 (E_RNA) where: Base-Base interactions energy: -498.323 where: short stacking energy: -212.846 Base-Backbone interact. energy: 0.929 local terms energy: -214.355381 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -678.973304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.973304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.973304 (E_RNA) where: Base-Base interactions energy: -483.216 where: short stacking energy: -195.474 Base-Backbone interact. energy: -0.078 local terms energy: -195.678959 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -644.423984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.423984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.423984 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -191.188 Base-Backbone interact. energy: -0.257 local terms energy: -212.181858 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -630.986288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.986288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.986288 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -181.072 Base-Backbone interact. energy: -0.708 local terms energy: -198.779187 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -604.183065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.183065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.183065 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -189.551 Base-Backbone interact. energy: -1.451 local terms energy: -182.639671 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -545.247388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.247388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247388 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -170.599 Base-Backbone interact. energy: -1.255 local terms energy: -184.154328 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -571.672939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.672939 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -175.253 Base-Backbone interact. energy: 0.823 local terms energy: -173.480870 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -47.841 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -471.029802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.029802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029802 (E_RNA) where: Base-Base interactions energy: -316.517 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.339 local terms energy: -154.173710 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -354.770363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.770363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.770363 (E_RNA) where: Base-Base interactions energy: -222.472 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.894 local terms energy: -131.405049 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -205.259909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.259909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.259909 (E_RNA) where: Base-Base interactions energy: -81.294 where: short stacking energy: -58.545 Base-Backbone interact. energy: -0.635 local terms energy: -123.331744 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -9.121 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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -718.593556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.593556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.593556 (E_RNA) where: Base-Base interactions energy: -508.171 where: short stacking energy: -232.402 Base-Backbone interact. energy: -0.009 local terms energy: -210.413778 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -664.440454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.440454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.440454 (E_RNA) where: Base-Base interactions energy: -479.590 where: short stacking energy: -191.199 Base-Backbone interact. energy: -0.977 local terms energy: -183.874192 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -648.721314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.721314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.721314 (E_RNA) where: Base-Base interactions energy: -454.271 where: short stacking energy: -204.573 Base-Backbone interact. energy: -0.303 local terms energy: -194.146903 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -631.143595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.143595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.143595 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -192.908 Base-Backbone interact. energy: 0.565 local terms energy: -185.187090 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -593.397705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397705 (E_RNA) where: Base-Base interactions energy: -405.017 where: short stacking energy: -184.426 Base-Backbone interact. energy: -2.533 local terms energy: -185.848033 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -580.328960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328960 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -182.578 Base-Backbone interact. energy: 0.587 local terms energy: -170.399505 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -519.795328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.795328 (E_RNA) where: Base-Base interactions energy: -352.307 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.299 local terms energy: -167.189182 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -439.294764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.294764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.294764 (E_RNA) where: Base-Base interactions energy: -286.635 where: short stacking energy: -129.279 Base-Backbone interact. energy: -0.483 local terms energy: -152.176963 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -368.148461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.148461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.148461 (E_RNA) where: Base-Base interactions energy: -226.512 where: short stacking energy: -113.649 Base-Backbone interact. energy: -0.711 local terms energy: -140.925823 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -23.485 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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -182.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.924809 (E_RNA) where: Base-Base interactions energy: -74.513 where: short stacking energy: -55.539 Base-Backbone interact. energy: -0.631 local terms energy: -107.780784 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -10.317 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -717.307768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.307768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.307768 (E_RNA) where: Base-Base interactions energy: -499.512 where: short stacking energy: -223.510 Base-Backbone interact. energy: 0.425 local terms energy: -218.221438 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -660.660725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.660725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.660725 (E_RNA) where: Base-Base interactions energy: -468.635 where: short stacking energy: -180.227 Base-Backbone interact. energy: -1.214 local terms energy: -190.811810 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -640.999644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.999644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.999644 (E_RNA) where: Base-Base interactions energy: -451.058 where: short stacking energy: -190.646 Base-Backbone interact. energy: 0.261 local terms energy: -190.202664 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -59.095 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -627.613407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.613407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.613407 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -190.291 Base-Backbone interact. energy: -2.206 local terms energy: -178.457619 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.017 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -585.192417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192417 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.900 local terms energy: -176.304528 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -602.689267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.689267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.689267 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -188.013 Base-Backbone interact. energy: -0.220 local terms energy: -179.528004 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -541.005252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.005252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.005252 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.090 local terms energy: -170.688715 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -451.987431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.987431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.987431 (E_RNA) where: Base-Base interactions energy: -304.576 where: short stacking energy: -144.816 Base-Backbone interact. energy: 0.475 local terms energy: -147.886129 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -374.803166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.803166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.803166 (E_RNA) where: Base-Base interactions energy: -221.883 where: short stacking energy: -119.997 Base-Backbone interact. energy: -1.290 local terms energy: -151.630188 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -208.861182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.861182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.861182 (E_RNA) where: Base-Base interactions energy: -107.027 where: short stacking energy: -61.938 Base-Backbone interact. energy: -0.186 local terms energy: -101.648410 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -708.777694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.777694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.777694 (E_RNA) where: Base-Base interactions energy: -487.725 where: short stacking energy: -215.796 Base-Backbone interact. energy: -0.495 local terms energy: -220.557959 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -672.194103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.194103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.194103 (E_RNA) where: Base-Base interactions energy: -479.794 where: short stacking energy: -202.910 Base-Backbone interact. energy: -1.529 local terms energy: -190.871190 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -648.192253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.192253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.192253 (E_RNA) where: Base-Base interactions energy: -449.510 where: short stacking energy: -197.755 Base-Backbone interact. energy: -0.919 local terms energy: -197.762713 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -622.562024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.562024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.562024 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -181.959 Base-Backbone interact. energy: -0.102 local terms energy: -200.979888 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -626.105674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.105674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.105674 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -186.821 Base-Backbone interact. energy: -0.606 local terms energy: -186.847777 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -573.194615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.194615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194615 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -166.171 Base-Backbone interact. energy: -1.237 local terms energy: -185.095173 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -580.397598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397598 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -183.888 Base-Backbone interact. energy: -0.228 local terms energy: -157.315579 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -433.097547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.097547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.097547 (E_RNA) where: Base-Base interactions energy: -282.605 where: short stacking energy: -133.950 Base-Backbone interact. energy: -0.462 local terms energy: -150.030099 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -17.303 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -388.137368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137368 (E_RNA) where: Base-Base interactions energy: -241.951 where: short stacking energy: -131.550 Base-Backbone interact. energy: 1.876 local terms energy: -148.061600 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -209.895690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.895690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.895690 (E_RNA) where: Base-Base interactions energy: -116.293 where: short stacking energy: -76.055 Base-Backbone interact. energy: -1.001 local terms energy: -92.601693 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: 2.970 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -710.098206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.098206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.098206 (E_RNA) where: Base-Base interactions energy: -493.402 where: short stacking energy: -212.861 Base-Backbone interact. energy: -0.003 local terms energy: -216.693236 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -65.869 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: 456 Temperature: 0.950000 Total energy: -650.789800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.789800 (E_RNA) where: Base-Base interactions energy: -457.207 where: short stacking energy: -189.270 Base-Backbone interact. energy: -0.533 local terms energy: -193.050153 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -664.624041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.624041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.624041 (E_RNA) where: Base-Base interactions energy: -463.587 where: short stacking energy: -206.439 Base-Backbone interact. energy: -0.858 local terms energy: -200.179096 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -643.523176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.523176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.523176 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -199.249 Base-Backbone interact. energy: -0.644 local terms energy: -201.613273 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -58.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -563.749459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.749459 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.088 local terms energy: -181.636401 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.418 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -610.378942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.378942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378942 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.717 local terms energy: -183.650724 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -575.255215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255215 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.748 local terms energy: -162.409297 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -443.024385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.024385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.024385 (E_RNA) where: Base-Base interactions energy: -278.620 where: short stacking energy: -120.597 Base-Backbone interact. energy: -1.561 local terms energy: -162.843887 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -386.507305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.507305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.507305 (E_RNA) where: Base-Base interactions energy: -253.933 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.951 local terms energy: -133.525553 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -238.449185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.449185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.449185 (E_RNA) where: Base-Base interactions energy: -131.306 where: short stacking energy: -60.330 Base-Backbone interact. energy: -0.310 local terms energy: -106.833512 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -707.738911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.738911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.738911 (E_RNA) where: Base-Base interactions energy: -488.603 where: short stacking energy: -222.981 Base-Backbone interact. energy: -0.858 local terms energy: -218.278418 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -656.684518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.684518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.684518 (E_RNA) where: Base-Base interactions energy: -472.263 where: short stacking energy: -206.441 Base-Backbone interact. energy: -0.596 local terms energy: -183.825144 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -52.127 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -648.518401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.518401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.518401 (E_RNA) where: Base-Base interactions energy: -461.197 where: short stacking energy: -202.083 Base-Backbone interact. energy: -0.026 local terms energy: -187.295182 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -636.585542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.585542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.585542 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -193.463 Base-Backbone interact. energy: -0.196 local terms energy: -201.134668 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -567.173259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173259 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -194.245 Base-Backbone interact. energy: -0.835 local terms energy: -168.559553 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -602.818717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.818717 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -176.596 Base-Backbone interact. energy: 0.038 local terms energy: -173.693754 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -582.864875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.864875 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -169.068 Base-Backbone interact. energy: 0.501 local terms energy: -171.128290 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -25.304 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -463.308848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.308848 (E_RNA) where: Base-Base interactions energy: -314.256 where: short stacking energy: -145.804 Base-Backbone interact. energy: 1.308 local terms energy: -150.361244 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -34.890 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -352.095010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.095010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.095010 (E_RNA) where: Base-Base interactions energy: -228.779 where: short stacking energy: -109.726 Base-Backbone interact. energy: -1.007 local terms energy: -122.308503 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -14.787 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -211.064209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.064209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.064209 (E_RNA) where: Base-Base interactions energy: -101.616 where: short stacking energy: -81.068 Base-Backbone interact. energy: -0.195 local terms energy: -109.253626 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -709.149969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.149969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.149969 (E_RNA) where: Base-Base interactions energy: -494.653 where: short stacking energy: -224.742 Base-Backbone interact. energy: -0.591 local terms energy: -213.905267 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -669.223902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.223902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.223902 (E_RNA) where: Base-Base interactions energy: -468.020 where: short stacking energy: -199.470 Base-Backbone interact. energy: -0.401 local terms energy: -200.802056 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -658.061649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.061649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.061649 (E_RNA) where: Base-Base interactions energy: -468.249 where: short stacking energy: -206.107 Base-Backbone interact. energy: -0.304 local terms energy: -189.508468 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -629.856474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.856474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.856474 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -198.830 Base-Backbone interact. energy: -0.785 local terms energy: -188.625842 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -57.995 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -630.599672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.599672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.599672 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -184.611 Base-Backbone interact. energy: -0.045 local terms energy: -195.552609 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -551.662149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662149 (E_RNA) where: Base-Base interactions energy: -366.007 where: short stacking energy: -182.013 Base-Backbone interact. energy: -0.068 local terms energy: -185.586700 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -49.350 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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -577.057892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057892 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -173.352 Base-Backbone interact. energy: -0.611 local terms energy: -183.491088 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -419.542630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.542630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.542630 (E_RNA) where: Base-Base interactions energy: -272.737 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.989 local terms energy: -145.816783 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -28.827 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -394.288693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.288693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.288693 (E_RNA) where: Base-Base interactions energy: -244.817 where: short stacking energy: -130.029 Base-Backbone interact. energy: -0.431 local terms energy: -149.040321 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -22.678 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: 458 Temperature: 1.350000 Total energy: -189.444132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.444132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.444132 (E_RNA) where: Base-Base interactions energy: -79.873 where: short stacking energy: -61.478 Base-Backbone interact. energy: -0.775 local terms energy: -108.796672 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -713.116690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.116690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.116690 (E_RNA) where: Base-Base interactions energy: -502.165 where: short stacking energy: -227.643 Base-Backbone interact. energy: -0.024 local terms energy: -210.928165 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -669.880847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.880847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.880847 (E_RNA) where: Base-Base interactions energy: -479.098 where: short stacking energy: -214.737 Base-Backbone interact. energy: -0.417 local terms energy: -190.366544 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -663.508977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.508977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.508977 (E_RNA) where: Base-Base interactions energy: -471.007 where: short stacking energy: -200.918 Base-Backbone interact. energy: -0.474 local terms energy: -192.027470 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -630.230677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.230677 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -182.894 Base-Backbone interact. energy: -0.609 local terms energy: -197.913857 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -54.851 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -600.734145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.734145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734145 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -184.518 Base-Backbone interact. energy: -1.175 local terms energy: -179.722046 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -582.419453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419453 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.085 local terms energy: -176.949416 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -535.408396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408396 (E_RNA) where: Base-Base interactions energy: -369.011 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.007 local terms energy: -166.390049 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -400.213292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.213292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.213292 (E_RNA) where: Base-Base interactions energy: -259.582 where: short stacking energy: -119.428 Base-Backbone interact. energy: 0.721 local terms energy: -141.352095 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -346.144489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.144489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.144489 (E_RNA) where: Base-Base interactions energy: -211.223 where: short stacking energy: -106.567 Base-Backbone interact. energy: -1.658 local terms energy: -133.264066 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -187.606822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.606822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.606822 (E_RNA) where: Base-Base interactions energy: -80.088 where: short stacking energy: -65.832 Base-Backbone interact. energy: 3.308 local terms energy: -110.827147 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -715.415950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.415950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.415950 (E_RNA) where: Base-Base interactions energy: -495.823 where: short stacking energy: -221.567 Base-Backbone interact. energy: -0.179 local terms energy: -219.414272 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -680.530172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.530172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.530172 (E_RNA) where: Base-Base interactions energy: -474.243 where: short stacking energy: -212.418 Base-Backbone interact. energy: -1.082 local terms energy: -205.204929 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -648.468934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.468934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.468934 (E_RNA) where: Base-Base interactions energy: -449.317 where: short stacking energy: -199.775 Base-Backbone interact. energy: -0.449 local terms energy: -198.703089 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -61.422 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -657.705069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.705069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.705069 (E_RNA) where: Base-Base interactions energy: -468.005 where: short stacking energy: -192.200 Base-Backbone interact. energy: -0.602 local terms energy: -189.098548 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -614.013613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.013613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.013613 (E_RNA) where: Base-Base interactions energy: -438.006 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.769 local terms energy: -175.238528 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -597.154168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154168 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.133 local terms energy: -199.082703 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -55.549 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -533.777502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.777502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.777502 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -178.892 Base-Backbone interact. energy: 0.757 local terms energy: -158.921352 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -470.997362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.997362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997362 (E_RNA) where: Base-Base interactions energy: -291.945 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.172 local terms energy: -178.880599 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -362.471861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.471861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.471861 (E_RNA) where: Base-Base interactions energy: -225.919 where: short stacking energy: -120.561 Base-Backbone interact. energy: 0.980 local terms energy: -137.533118 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -242.491247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.491247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.491247 (E_RNA) where: Base-Base interactions energy: -126.100 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.012 local terms energy: -116.378912 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -10.600 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -714.087807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.087807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.087807 (E_RNA) where: Base-Base interactions energy: -500.139 where: short stacking energy: -221.540 Base-Backbone interact. energy: -1.619 local terms energy: -212.329682 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -668.568456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.568456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.568456 (E_RNA) where: Base-Base interactions energy: -485.315 where: short stacking energy: -210.692 Base-Backbone interact. energy: -1.107 local terms energy: -182.146688 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -56.269 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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -647.074950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.074950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.074950 (E_RNA) where: Base-Base interactions energy: -464.476 where: short stacking energy: -199.693 Base-Backbone interact. energy: -0.498 local terms energy: -182.100601 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -665.292303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.292303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.292303 (E_RNA) where: Base-Base interactions energy: -467.316 where: short stacking energy: -190.405 Base-Backbone interact. energy: -1.024 local terms energy: -196.952575 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -615.483625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.483625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.483625 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -194.295 Base-Backbone interact. energy: -0.881 local terms energy: -164.900136 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -47.477 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -586.456444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456444 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -184.551 Base-Backbone interact. energy: -1.863 local terms energy: -171.605615 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -31.222 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -553.662663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.662663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662663 (E_RNA) where: Base-Base interactions energy: -381.866 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.574 local terms energy: -171.223447 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -449.065162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.065162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.065162 (E_RNA) where: Base-Base interactions energy: -305.803 where: short stacking energy: -132.982 Base-Backbone interact. energy: -0.830 local terms energy: -142.432140 where: bonds (distance) C4'-P energy: -4.950 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -360.105186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.105186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.105186 (E_RNA) where: Base-Base interactions energy: -220.403 where: short stacking energy: -109.590 Base-Backbone interact. energy: -1.321 local terms energy: -138.381399 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.737 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -252.816327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.816327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.816327 (E_RNA) where: Base-Base interactions energy: -132.833 where: short stacking energy: -68.126 Base-Backbone interact. energy: -0.510 local terms energy: -119.473664 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -6.557 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: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -711.463481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.463481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.463481 (E_RNA) where: Base-Base interactions energy: -487.950 where: short stacking energy: -225.234 Base-Backbone interact. energy: -1.521 local terms energy: -221.992547 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -66.589 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -648.717664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.717664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.717664 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -201.120 Base-Backbone interact. energy: 0.221 local terms energy: -187.810184 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -644.110755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.110755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.110755 (E_RNA) where: Base-Base interactions energy: -450.919 where: short stacking energy: -189.412 Base-Backbone interact. energy: -1.037 local terms energy: -192.154891 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -640.281375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.281375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.281375 (E_RNA) where: Base-Base interactions energy: -446.630 where: short stacking energy: -188.291 Base-Backbone interact. energy: -0.264 local terms energy: -193.387616 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -55.078 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -626.291781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.291781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.291781 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -196.822 Base-Backbone interact. energy: -0.896 local terms energy: -183.672159 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -586.999709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999709 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -169.606 Base-Backbone interact. energy: 0.396 local terms energy: -169.444125 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -536.990416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.990416 (E_RNA) where: Base-Base interactions energy: -369.494 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.718 local terms energy: -166.777527 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -470.351181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.351181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.351181 (E_RNA) where: Base-Base interactions energy: -309.317 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.376 local terms energy: -160.658302 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -18.980 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -357.012362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.012362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012362 (E_RNA) where: Base-Base interactions energy: -229.959 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.537 local terms energy: -126.516493 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -261.406707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.406707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.406707 (E_RNA) where: Base-Base interactions energy: -150.933 where: short stacking energy: -88.894 Base-Backbone interact. energy: -1.813 local terms energy: -108.660781 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -701.825919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.825919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.825919 (E_RNA) where: Base-Base interactions energy: -485.308 where: short stacking energy: -219.901 Base-Backbone interact. energy: -0.338 local terms energy: -216.179607 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -65.453 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -652.694692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.694692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.694692 (E_RNA) where: Base-Base interactions energy: -457.494 where: short stacking energy: -202.705 Base-Backbone interact. energy: -0.712 local terms energy: -194.487792 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -640.326650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.326650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.326650 (E_RNA) where: Base-Base interactions energy: -452.536 where: short stacking energy: -204.652 Base-Backbone interact. energy: -0.588 local terms energy: -187.202155 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -640.405746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.405746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.405746 (E_RNA) where: Base-Base interactions energy: -450.966 where: short stacking energy: -192.446 Base-Backbone interact. energy: -0.870 local terms energy: -188.569966 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -619.295569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.295569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.295569 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -183.083 Base-Backbone interact. energy: -0.528 local terms energy: -183.268736 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -569.130737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130737 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.246 local terms energy: -158.827800 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -558.115282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115282 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.562 local terms energy: -177.784890 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -450.185057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.185057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.185057 (E_RNA) where: Base-Base interactions energy: -292.290 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.178 local terms energy: -157.717151 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -363.898348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.898348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.898348 (E_RNA) where: Base-Base interactions energy: -246.755 where: short stacking energy: -113.152 Base-Backbone interact. energy: -1.551 local terms energy: -115.592486 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.846 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: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -260.447567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.447567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.447567 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -83.090 Base-Backbone interact. energy: -0.376 local terms energy: -114.040649 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -6.762 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -664.534510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.534510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.534510 (E_RNA) where: Base-Base interactions energy: -472.581 where: short stacking energy: -206.477 Base-Backbone interact. energy: 0.671 local terms energy: -192.624561 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -57.820 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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -697.106445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.106445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.106445 (E_RNA) where: Base-Base interactions energy: -483.238 where: short stacking energy: -215.584 Base-Backbone interact. energy: -1.450 local terms energy: -212.418692 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -653.185496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.185496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.185496 (E_RNA) where: Base-Base interactions energy: -459.314 where: short stacking energy: -195.526 Base-Backbone interact. energy: -1.609 local terms energy: -192.262070 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -630.610058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.610058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.610058 (E_RNA) where: Base-Base interactions energy: -453.062 where: short stacking energy: -196.289 Base-Backbone interact. energy: -0.096 local terms energy: -177.452013 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -597.650576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650576 (E_RNA) where: Base-Base interactions energy: -417.135 where: short stacking energy: -191.173 Base-Backbone interact. energy: -0.259 local terms energy: -180.256522 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -52.984 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -619.501579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.501579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.501579 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -186.562 Base-Backbone interact. energy: -0.738 local terms energy: -176.708914 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -46.823 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -547.313601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.313601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.313601 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -173.524 Base-Backbone interact. energy: 0.172 local terms energy: -164.154236 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -443.082109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.082109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.082109 (E_RNA) where: Base-Base interactions energy: -300.872 where: short stacking energy: -145.041 Base-Backbone interact. energy: 0.507 local terms energy: -142.716864 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -22.827 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -383.381815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.381815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.381815 (E_RNA) where: Base-Base interactions energy: -251.096 where: short stacking energy: -115.993 Base-Backbone interact. energy: 1.340 local terms energy: -133.625051 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -237.678202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.678202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.678202 (E_RNA) where: Base-Base interactions energy: -116.737 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.677 local terms energy: -120.263904 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -2.628 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -671.515746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.515746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.515746 (E_RNA) where: Base-Base interactions energy: -474.899 where: short stacking energy: -206.717 Base-Backbone interact. energy: 2.048 local terms energy: -198.665144 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -56.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -695.464531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.464531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.464531 (E_RNA) where: Base-Base interactions energy: -481.996 where: short stacking energy: -209.726 Base-Backbone interact. energy: 0.398 local terms energy: -213.866184 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -67.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -649.566316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.566316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.566316 (E_RNA) where: Base-Base interactions energy: -450.235 where: short stacking energy: -203.615 Base-Backbone interact. energy: -1.118 local terms energy: -198.213783 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -56.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -644.743227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.743227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.743227 (E_RNA) where: Base-Base interactions energy: -455.474 where: short stacking energy: -199.758 Base-Backbone interact. energy: -0.049 local terms energy: -189.220414 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -56.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -603.660883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660883 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -185.124 Base-Backbone interact. energy: -0.571 local terms energy: -187.662324 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -52.169 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -550.961770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961770 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -161.522 Base-Backbone interact. energy: 0.566 local terms energy: -167.074169 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -608.472570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472570 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -179.152 Base-Backbone interact. energy: -0.180 local terms energy: -177.140380 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -450.853113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.853113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853113 (E_RNA) where: Base-Base interactions energy: -283.342 where: short stacking energy: -133.940 Base-Backbone interact. energy: 0.304 local terms energy: -167.815085 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -15.085 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: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -362.813832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.813832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.813832 (E_RNA) where: Base-Base interactions energy: -232.331 where: short stacking energy: -116.957 Base-Backbone interact. energy: 0.435 local terms energy: -130.917752 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -268.425649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.425649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.425649 (E_RNA) where: Base-Base interactions energy: -127.703 where: short stacking energy: -70.947 Base-Backbone interact. energy: 0.767 local terms energy: -141.489337 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -16.630 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -710.802128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.802128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.802128 (E_RNA) where: Base-Base interactions energy: -496.644 where: short stacking energy: -222.254 Base-Backbone interact. energy: -1.187 local terms energy: -212.971541 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -661.112440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.112440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.112440 (E_RNA) where: Base-Base interactions energy: -453.941 where: short stacking energy: -187.005 Base-Backbone interact. energy: -0.724 local terms energy: -206.448327 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -655.768966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.768966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.768966 (E_RNA) where: Base-Base interactions energy: -460.585 where: short stacking energy: -188.960 Base-Backbone interact. energy: -0.480 local terms energy: -194.704595 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -624.597373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.597373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.597373 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -182.094 Base-Backbone interact. energy: -1.813 local terms energy: -196.140821 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -619.144429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.144429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.144429 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -188.888 Base-Backbone interact. energy: -0.988 local terms energy: -187.969314 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -545.763137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763137 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.473 local terms energy: -175.870965 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -49.657 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -608.002133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.002133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002133 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -180.038 Base-Backbone interact. energy: -0.388 local terms energy: -166.437370 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -434.985521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.985521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.985521 (E_RNA) where: Base-Base interactions energy: -274.183 where: short stacking energy: -143.171 Base-Backbone interact. energy: -1.037 local terms energy: -159.765568 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -33.553 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -368.902270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.902270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.902270 (E_RNA) where: Base-Base interactions energy: -239.386 where: short stacking energy: -93.153 Base-Backbone interact. energy: -1.708 local terms energy: -127.808933 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -17.055 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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -254.512298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.512298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.512298 (E_RNA) where: Base-Base interactions energy: -138.098 where: short stacking energy: -86.643 Base-Backbone interact. energy: 0.638 local terms energy: -117.052777 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -712.425212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.425212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.425212 (E_RNA) where: Base-Base interactions energy: -499.580 where: short stacking energy: -225.113 Base-Backbone interact. energy: -0.311 local terms energy: -212.533991 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -661.310697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.310697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.310697 (E_RNA) where: Base-Base interactions energy: -456.636 where: short stacking energy: -208.271 Base-Backbone interact. energy: -0.683 local terms energy: -203.991738 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -640.469322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.469322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.469322 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -200.951 Base-Backbone interact. energy: 1.484 local terms energy: -195.659215 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -57.728 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -637.888022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.888022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.888022 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -196.122 Base-Backbone interact. energy: -0.171 local terms energy: -196.676681 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -601.109253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.109253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.109253 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -183.322 Base-Backbone interact. energy: -0.834 local terms energy: -176.910362 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -610.818962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.818962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818962 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -171.098 Base-Backbone interact. energy: -1.163 local terms energy: -186.840731 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -533.822318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.822318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.822318 (E_RNA) where: Base-Base interactions energy: -372.423 where: short stacking energy: -174.927 Base-Backbone interact. energy: 0.843 local terms energy: -162.242510 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.585 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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -475.531016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.531016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.531016 (E_RNA) where: Base-Base interactions energy: -311.309 where: short stacking energy: -166.318 Base-Backbone interact. energy: 0.077 local terms energy: -164.298955 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -378.451315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.451315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.451315 (E_RNA) where: Base-Base interactions energy: -247.899 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.530 local terms energy: -130.022072 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -299.545849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.545849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.545849 (E_RNA) where: Base-Base interactions energy: -201.323 where: short stacking energy: -85.954 Base-Backbone interact. energy: -1.329 local terms energy: -96.894121 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -711.559792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.559792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.559792 (E_RNA) where: Base-Base interactions energy: -496.730 where: short stacking energy: -221.758 Base-Backbone interact. energy: 0.716 local terms energy: -215.545854 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -63.237 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -653.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.072425 (E_RNA) where: Base-Base interactions energy: -454.870 where: short stacking energy: -219.019 Base-Backbone interact. energy: -0.137 local terms energy: -198.065564 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -57.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -650.558770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.558770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.558770 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -198.080 Base-Backbone interact. energy: -0.176 local terms energy: -201.387836 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -625.630948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.630948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.630948 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -194.477 Base-Backbone interact. energy: -1.684 local terms energy: -186.999373 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -53.433 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: 468 Temperature: 1.100000 Total energy: -645.052758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.052758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.052758 (E_RNA) where: Base-Base interactions energy: -462.332 where: short stacking energy: -187.641 Base-Backbone interact. energy: 1.479 local terms energy: -184.199573 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.488 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -580.307731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307731 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -179.993 Base-Backbone interact. energy: 1.070 local terms energy: -168.513023 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -527.230800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.230800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.230800 (E_RNA) where: Base-Base interactions energy: -356.584 where: short stacking energy: -173.083 Base-Backbone interact. energy: 0.157 local terms energy: -170.804293 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -43.828 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -435.215430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.215430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.215430 (E_RNA) where: Base-Base interactions energy: -293.442 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.483 local terms energy: -141.290535 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -386.590983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.590983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.590983 (E_RNA) where: Base-Base interactions energy: -244.581 where: short stacking energy: -115.762 Base-Backbone interact. energy: -1.001 local terms energy: -141.009227 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -301.590994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.590994 (E_RNA) where: Base-Base interactions energy: -184.957 where: short stacking energy: -99.091 Base-Backbone interact. energy: 2.062 local terms energy: -118.696056 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -694.366933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.366933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.366933 (E_RNA) where: Base-Base interactions energy: -491.465 where: short stacking energy: -233.643 Base-Backbone interact. energy: -0.034 local terms energy: -202.867887 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -64.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -667.220742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.220742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.220742 (E_RNA) where: Base-Base interactions energy: -458.617 where: short stacking energy: -220.434 Base-Backbone interact. energy: -0.983 local terms energy: -207.620311 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -60.067 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -662.467857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.467857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.467857 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -196.746 Base-Backbone interact. energy: -0.918 local terms energy: -209.500053 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -653.550966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.550966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.550966 (E_RNA) where: Base-Base interactions energy: -458.318 where: short stacking energy: -194.903 Base-Backbone interact. energy: -1.678 local terms energy: -193.555457 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -636.258971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.258971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.258971 (E_RNA) where: Base-Base interactions energy: -444.643 where: short stacking energy: -195.979 Base-Backbone interact. energy: -0.767 local terms energy: -190.849505 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -52.024 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: 469 Temperature: 1.150000 Total energy: -579.001370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.001370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001370 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.464 local terms energy: -172.600115 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -54.884 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -539.293852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.293852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293852 (E_RNA) where: Base-Base interactions energy: -378.582 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.264 local terms energy: -160.447853 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -41.070 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -445.450680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.450680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.450680 (E_RNA) where: Base-Base interactions energy: -293.895 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.144 local terms energy: -151.411306 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -379.496296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.496296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.496296 (E_RNA) where: Base-Base interactions energy: -235.446 where: short stacking energy: -110.501 Base-Backbone interact. energy: -1.551 local terms energy: -142.499259 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -280.475440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.475440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.475440 (E_RNA) where: Base-Base interactions energy: -169.037 where: short stacking energy: -87.851 Base-Backbone interact. energy: 4.485 local terms energy: -115.922878 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -10.071 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: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -702.378737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.378737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.378737 (E_RNA) where: Base-Base interactions energy: -494.529 where: short stacking energy: -224.728 Base-Backbone interact. energy: -0.465 local terms energy: -207.385036 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -62.987 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -644.006125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.006125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.006125 (E_RNA) where: Base-Base interactions energy: -450.994 where: short stacking energy: -200.249 Base-Backbone interact. energy: 2.127 local terms energy: -195.138952 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -672.821747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.821747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.821747 (E_RNA) where: Base-Base interactions energy: -482.977 where: short stacking energy: -198.207 Base-Backbone interact. energy: -0.209 local terms energy: -189.636395 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -635.105784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.105784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.105784 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -195.197 Base-Backbone interact. energy: -2.274 local terms energy: -196.355136 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -59.616 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: 470 Temperature: 1.100000 Total energy: -604.624133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.624133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.624133 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -187.259 Base-Backbone interact. energy: -0.770 local terms energy: -189.857965 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -53.496 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: 470 Temperature: 1.150000 Total energy: -613.193834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.193834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.193834 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -179.249 Base-Backbone interact. energy: -0.178 local terms energy: -184.496308 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -528.954233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954233 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -176.928 Base-Backbone interact. energy: -0.588 local terms energy: -166.361742 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -45.073 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -458.264562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.264562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.264562 (E_RNA) where: Base-Base interactions energy: -310.075 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.687 local terms energy: -147.502746 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -407.954820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.954820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.954820 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.641 local terms energy: -144.103410 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -279.076467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.076467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.076467 (E_RNA) where: Base-Base interactions energy: -160.904 where: short stacking energy: -101.456 Base-Backbone interact. energy: 0.890 local terms energy: -119.062076 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -702.774181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.774181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.774181 (E_RNA) where: Base-Base interactions energy: -495.394 where: short stacking energy: -219.145 Base-Backbone interact. energy: -0.007 local terms energy: -207.373940 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -63.032 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: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -680.572388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.572388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.572388 (E_RNA) where: Base-Base interactions energy: -480.019 where: short stacking energy: -194.274 Base-Backbone interact. energy: 0.394 local terms energy: -200.947391 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -647.009476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.009476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.009476 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -200.457 Base-Backbone interact. energy: -1.416 local terms energy: -199.933987 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -614.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.433299 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -192.904 Base-Backbone interact. energy: -1.062 local terms energy: -198.368246 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -621.869284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.869284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.869284 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -191.968 Base-Backbone interact. energy: -0.038 local terms energy: -183.874649 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -607.492884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.492884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492884 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -192.740 Base-Backbone interact. energy: 0.848 local terms energy: -186.183662 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -519.659814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659814 (E_RNA) where: Base-Base interactions energy: -355.708 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.422 local terms energy: -163.529739 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -450.752549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.752549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.752549 (E_RNA) where: Base-Base interactions energy: -294.116 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.080 local terms energy: -156.556532 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -39.854 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -397.711511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.711511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.711511 (E_RNA) where: Base-Base interactions energy: -262.481 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.857 local terms energy: -134.373984 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -25.981 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: 471 Temperature: 1.350000 Total energy: -256.279827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.279827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.279827 (E_RNA) where: Base-Base interactions energy: -147.326 where: short stacking energy: -80.569 Base-Backbone interact. energy: 0.146 local terms energy: -109.099473 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -708.229087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.229087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.229087 (E_RNA) where: Base-Base interactions energy: -493.635 where: short stacking energy: -221.614 Base-Backbone interact. energy: -0.580 local terms energy: -214.014228 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -64.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -668.098087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.098087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.098087 (E_RNA) where: Base-Base interactions energy: -482.773 where: short stacking energy: -200.930 Base-Backbone interact. energy: 0.396 local terms energy: -185.721439 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -640.642122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.642122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.642122 (E_RNA) where: Base-Base interactions energy: -448.176 where: short stacking energy: -213.391 Base-Backbone interact. energy: -0.499 local terms energy: -191.967342 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -611.103014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.103014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.103014 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -181.223 Base-Backbone interact. energy: -1.225 local terms energy: -191.380668 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -617.553327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.553327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.553327 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -183.373 Base-Backbone interact. energy: -0.253 local terms energy: -188.370994 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -611.001491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.001491 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -171.802 Base-Backbone interact. energy: -1.551 local terms energy: -178.281762 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -523.356891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.356891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.356891 (E_RNA) where: Base-Base interactions energy: -360.693 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.271 local terms energy: -162.392904 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -448.660550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.660550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.660550 (E_RNA) where: Base-Base interactions energy: -289.711 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.755 local terms energy: -158.194470 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -427.476061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.476061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.476061 (E_RNA) where: Base-Base interactions energy: -286.650 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.072 local terms energy: -140.753406 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -242.020477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.020477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.020477 (E_RNA) where: Base-Base interactions energy: -132.029 where: short stacking energy: -74.551 Base-Backbone interact. energy: -0.434 local terms energy: -109.557336 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -7.774 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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -706.182744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.182744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.182744 (E_RNA) where: Base-Base interactions energy: -485.297 where: short stacking energy: -223.526 Base-Backbone interact. energy: -0.374 local terms energy: -220.511050 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -669.026142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.026142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.026142 (E_RNA) where: Base-Base interactions energy: -477.103 where: short stacking energy: -202.354 Base-Backbone interact. energy: 2.029 local terms energy: -193.952712 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -655.716501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.716501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.716501 (E_RNA) where: Base-Base interactions energy: -450.063 where: short stacking energy: -196.428 Base-Backbone interact. energy: -0.588 local terms energy: -205.065204 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -634.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.868898 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -192.625 Base-Backbone interact. energy: -1.249 local terms energy: -189.111590 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -615.274895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.274895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.274895 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -182.861 Base-Backbone interact. energy: -0.728 local terms energy: -177.085875 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -623.245647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.245647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.245647 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -189.676 Base-Backbone interact. energy: -1.439 local terms energy: -198.694380 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -59.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -528.205266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.205266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.205266 (E_RNA) where: Base-Base interactions energy: -352.799 where: short stacking energy: -165.975 Base-Backbone interact. energy: -1.299 local terms energy: -174.107230 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -41.655 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -436.464360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.464360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.464360 (E_RNA) where: Base-Base interactions energy: -285.641 where: short stacking energy: -145.061 Base-Backbone interact. energy: 0.070 local terms energy: -150.892656 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -36.968 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -418.274586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.274586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.274586 (E_RNA) where: Base-Base interactions energy: -281.739 where: short stacking energy: -114.445 Base-Backbone interact. energy: 1.621 local terms energy: -138.155763 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -18.216 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: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -257.164778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.164778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.164778 (E_RNA) where: Base-Base interactions energy: -139.330 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.594 local terms energy: -117.240832 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -714.102196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.102196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.102196 (E_RNA) where: Base-Base interactions energy: -493.837 where: short stacking energy: -220.101 Base-Backbone interact. energy: -1.016 local terms energy: -219.248568 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -65.646 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -674.811431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.811431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.811431 (E_RNA) where: Base-Base interactions energy: -481.000 where: short stacking energy: -192.935 Base-Backbone interact. energy: -0.739 local terms energy: -193.072839 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -646.631835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.631835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.631835 (E_RNA) where: Base-Base interactions energy: -453.165 where: short stacking energy: -200.919 Base-Backbone interact. energy: -0.646 local terms energy: -192.821265 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -640.355026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.355026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.355026 (E_RNA) where: Base-Base interactions energy: -456.474 where: short stacking energy: -200.941 Base-Backbone interact. energy: -0.311 local terms energy: -183.570112 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -59.884 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -628.341947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.341947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.341947 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -188.376 Base-Backbone interact. energy: 0.670 local terms energy: -196.038465 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -582.462198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462198 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.303 local terms energy: -180.952513 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -52.946 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: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -526.136420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.136420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.136420 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -165.124 Base-Backbone interact. energy: 0.548 local terms energy: -171.068897 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -442.747917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.747917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.747917 (E_RNA) where: Base-Base interactions energy: -280.338 where: short stacking energy: -138.139 Base-Backbone interact. energy: -0.846 local terms energy: -161.563829 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -30.743 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -453.285749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.285749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.285749 (E_RNA) where: Base-Base interactions energy: -291.677 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.150 local terms energy: -161.458700 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -19.230 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -286.202888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.202888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.202888 (E_RNA) where: Base-Base interactions energy: -176.857 where: short stacking energy: -76.220 Base-Backbone interact. energy: 1.905 local terms energy: -111.250771 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: 6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -707.565580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.565580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.565580 (E_RNA) where: Base-Base interactions energy: -497.171 where: short stacking energy: -216.933 Base-Backbone interact. energy: -0.400 local terms energy: -209.994739 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -675.989627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.989627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.989627 (E_RNA) where: Base-Base interactions energy: -489.370 where: short stacking energy: -199.569 Base-Backbone interact. energy: -1.004 local terms energy: -185.614998 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -638.714704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.714704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.714704 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -193.105 Base-Backbone interact. energy: -1.526 local terms energy: -198.672702 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -657.378441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.378441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.378441 (E_RNA) where: Base-Base interactions energy: -467.345 where: short stacking energy: -205.738 Base-Backbone interact. energy: -0.678 local terms energy: -189.355653 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -57.650 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -641.387915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.387915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.387915 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -197.947 Base-Backbone interact. energy: -1.272 local terms energy: -201.738784 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -59.522 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -570.308953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.308953 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -187.436 Base-Backbone interact. energy: 0.831 local terms energy: -162.576527 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.382 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: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -538.320017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320017 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -191.243 Base-Backbone interact. energy: -0.710 local terms energy: -160.342225 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -452.730939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.730939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.730939 (E_RNA) where: Base-Base interactions energy: -303.880 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.470 local terms energy: -148.381487 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -25.860 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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -427.020121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.020121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.020121 (E_RNA) where: Base-Base interactions energy: -277.206 where: short stacking energy: -125.439 Base-Backbone interact. energy: 0.384 local terms energy: -150.198132 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -294.108044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.108044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.108044 (E_RNA) where: Base-Base interactions energy: -162.361 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.691 local terms energy: -131.056567 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -710.526920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.526920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526920 (E_RNA) where: Base-Base interactions energy: -498.922 where: short stacking energy: -213.325 Base-Backbone interact. energy: -0.979 local terms energy: -210.625508 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -60.159 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: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -680.582018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.582018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.582018 (E_RNA) where: Base-Base interactions energy: -491.583 where: short stacking energy: -205.360 Base-Backbone interact. energy: 0.279 local terms energy: -189.278698 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -54.921 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: 476 Temperature: 1.000000 Total energy: -670.025342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.025342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.025342 (E_RNA) where: Base-Base interactions energy: -473.845 where: short stacking energy: -206.416 Base-Backbone interact. energy: -0.610 local terms energy: -195.570359 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -51.743 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -620.167943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.167943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.167943 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -192.047 Base-Backbone interact. energy: 0.488 local terms energy: -187.181667 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -48.162 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: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -629.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.041653 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -194.715 Base-Backbone interact. energy: -0.902 local terms energy: -189.620019 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -590.699284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699284 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -190.017 Base-Backbone interact. energy: -0.216 local terms energy: -178.310326 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -532.612104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.612104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.612104 (E_RNA) where: Base-Base interactions energy: -367.164 where: short stacking energy: -179.688 Base-Backbone interact. energy: -0.172 local terms energy: -165.275762 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -462.903998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.903998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.903998 (E_RNA) where: Base-Base interactions energy: -317.609 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.437 local terms energy: -144.858188 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -448.585497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.585497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.585497 (E_RNA) where: Base-Base interactions energy: -316.234 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.237 local terms energy: -132.114987 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -247.770474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.770474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.770474 (E_RNA) where: Base-Base interactions energy: -132.229 where: short stacking energy: -70.527 Base-Backbone interact. energy: 0.786 local terms energy: -116.327393 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -707.419015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.419015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.419015 (E_RNA) where: Base-Base interactions energy: -493.680 where: short stacking energy: -220.394 Base-Backbone interact. energy: -1.298 local terms energy: -212.440251 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -676.123936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.123936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.123936 (E_RNA) where: Base-Base interactions energy: -480.642 where: short stacking energy: -200.668 Base-Backbone interact. energy: -0.449 local terms energy: -195.032286 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -659.113523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.113523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.113523 (E_RNA) where: Base-Base interactions energy: -474.858 where: short stacking energy: -191.906 Base-Backbone interact. energy: -1.401 local terms energy: -182.854413 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -626.222187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.222187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.222187 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -181.286 Base-Backbone interact. energy: -0.043 local terms energy: -190.903135 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -620.535401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.535401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.535401 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -185.192 Base-Backbone interact. energy: -0.343 local terms energy: -196.421255 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -578.227989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227989 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -178.997 Base-Backbone interact. energy: -0.810 local terms energy: -166.836663 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -515.791642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.791642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.791642 (E_RNA) where: Base-Base interactions energy: -346.442 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.408 local terms energy: -168.941955 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -450.993061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.993061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.993061 (E_RNA) where: Base-Base interactions energy: -281.324 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.435 local terms energy: -169.234548 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -29.708 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: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -430.156589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.156589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.156589 (E_RNA) where: Base-Base interactions energy: -293.398 where: short stacking energy: -129.949 Base-Backbone interact. energy: -0.359 local terms energy: -136.399100 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -240.555364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.555364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.555364 (E_RNA) where: Base-Base interactions energy: -133.546 where: short stacking energy: -83.320 Base-Backbone interact. energy: 0.043 local terms energy: -107.051858 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -701.365138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.365138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.365138 (E_RNA) where: Base-Base interactions energy: -484.977 where: short stacking energy: -214.524 Base-Backbone interact. energy: 0.750 local terms energy: -217.138489 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -63.774 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: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -685.576600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.576600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.576600 (E_RNA) where: Base-Base interactions energy: -488.346 where: short stacking energy: -200.801 Base-Backbone interact. energy: -0.905 local terms energy: -196.325839 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -52.754 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: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -672.181899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.181899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.181899 (E_RNA) where: Base-Base interactions energy: -474.051 where: short stacking energy: -193.740 Base-Backbone interact. energy: -0.833 local terms energy: -197.298275 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -619.720048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.720048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720048 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -194.972 Base-Backbone interact. energy: -1.146 local terms energy: -182.963647 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -46.588 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -600.519176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.519176 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -189.269 Base-Backbone interact. energy: -0.797 local terms energy: -173.381450 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -635.142547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.142547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.142547 (E_RNA) where: Base-Base interactions energy: -441.235 where: short stacking energy: -197.272 Base-Backbone interact. energy: -0.182 local terms energy: -193.725456 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -539.146572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.146572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.146572 (E_RNA) where: Base-Base interactions energy: -379.181 where: short stacking energy: -172.415 Base-Backbone interact. energy: 2.463 local terms energy: -162.428157 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -484.009333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.009333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.009333 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.930 local terms energy: -154.259644 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -455.084826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.084826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.084826 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -139.322 Base-Backbone interact. energy: -1.390 local terms energy: -160.570682 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -15.300 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -244.699553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.699553 (E_RNA) where: Base-Base interactions energy: -134.457 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.749 local terms energy: -109.493593 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -709.297712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.297712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.297712 (E_RNA) where: Base-Base interactions energy: -488.569 where: short stacking energy: -218.381 Base-Backbone interact. energy: -0.765 local terms energy: -219.963286 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -667.013029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.013029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.013029 (E_RNA) where: Base-Base interactions energy: -477.802 where: short stacking energy: -201.083 Base-Backbone interact. energy: -1.498 local terms energy: -187.713173 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -48.808 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: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -656.948777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.948777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.948777 (E_RNA) where: Base-Base interactions energy: -463.753 where: short stacking energy: -186.176 Base-Backbone interact. energy: -0.653 local terms energy: -192.542266 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -619.980523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.980523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.980523 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -184.073 Base-Backbone interact. energy: -0.288 local terms energy: -195.745607 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -608.604614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.604614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.604614 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -185.136 Base-Backbone interact. energy: -0.421 local terms energy: -173.177558 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -613.750334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.750334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.750334 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.414 local terms energy: -186.211666 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -52.048 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: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -543.617221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617221 (E_RNA) where: Base-Base interactions energy: -370.454 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.156 local terms energy: -173.006942 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -468.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.124050 (E_RNA) where: Base-Base interactions energy: -318.196 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.132 local terms energy: -149.796002 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -455.095405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.095405 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -147.704 Base-Backbone interact. energy: 1.055 local terms energy: -153.013001 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -33.538 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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -255.828936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.828936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.828936 (E_RNA) where: Base-Base interactions energy: -138.134 where: short stacking energy: -85.528 Base-Backbone interact. energy: 1.939 local terms energy: -119.633192 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -3.482 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -723.270135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.270135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.270135 (E_RNA) where: Base-Base interactions energy: -494.443 where: short stacking energy: -221.947 Base-Backbone interact. energy: -0.832 local terms energy: -227.995354 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -650.721424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.721424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.721424 (E_RNA) where: Base-Base interactions energy: -447.293 where: short stacking energy: -202.975 Base-Backbone interact. energy: 1.566 local terms energy: -204.994894 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -50.434 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: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -652.827347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.827347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.827347 (E_RNA) where: Base-Base interactions energy: -455.668 where: short stacking energy: -201.901 Base-Backbone interact. energy: -0.451 local terms energy: -196.707548 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.914 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -649.247929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.247929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.247929 (E_RNA) where: Base-Base interactions energy: -467.901 where: short stacking energy: -189.015 Base-Backbone interact. energy: -0.689 local terms energy: -180.658665 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -43.268 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -625.986134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.986134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.986134 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -184.113 Base-Backbone interact. energy: 3.247 local terms energy: -192.902777 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -594.147703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147703 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -192.946 Base-Backbone interact. energy: -0.679 local terms energy: -185.234663 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -474.485164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.485164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.485164 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -134.064 Base-Backbone interact. energy: 0.431 local terms energy: -164.199426 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -536.845597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.845597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.845597 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.887 local terms energy: -166.922510 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -447.207880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.207880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.207880 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.553 local terms energy: -132.530854 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -31.497 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: 480 Temperature: 1.350000 Total energy: -257.529292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.529292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.529292 (E_RNA) where: Base-Base interactions energy: -133.124 where: short stacking energy: -61.163 Base-Backbone interact. energy: -0.791 local terms energy: -123.614403 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -712.411449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.411449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.411449 (E_RNA) where: Base-Base interactions energy: -496.276 where: short stacking energy: -223.400 Base-Backbone interact. energy: -0.817 local terms energy: -215.318833 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -67.375 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -657.517071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.517071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.517071 (E_RNA) where: Base-Base interactions energy: -472.830 where: short stacking energy: -199.541 Base-Backbone interact. energy: -2.710 local terms energy: -181.976730 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -52.137 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -664.737169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.737169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.737169 (E_RNA) where: Base-Base interactions energy: -459.677 where: short stacking energy: -196.546 Base-Backbone interact. energy: 0.914 local terms energy: -205.974400 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -56.259 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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -648.933993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.933993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.933993 (E_RNA) where: Base-Base interactions energy: -459.182 where: short stacking energy: -191.621 Base-Backbone interact. energy: 1.393 local terms energy: -191.144335 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -49.874 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -629.245012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.245012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.245012 (E_RNA) where: Base-Base interactions energy: -450.231 where: short stacking energy: -183.055 Base-Backbone interact. energy: 0.375 local terms energy: -179.388934 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -582.360874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360874 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -176.128 Base-Backbone interact. energy: -0.398 local terms energy: -186.045418 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.423 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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -459.095177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.095177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.095177 (E_RNA) where: Base-Base interactions energy: -303.896 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.411 local terms energy: -154.787964 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -528.937764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937764 (E_RNA) where: Base-Base interactions energy: -361.459 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.371 local terms energy: -167.107772 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -440.186238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.186238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.186238 (E_RNA) where: Base-Base interactions energy: -296.479 where: short stacking energy: -133.644 Base-Backbone interact. energy: 0.719 local terms energy: -144.426651 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -256.196328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.196328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.196328 (E_RNA) where: Base-Base interactions energy: -141.156 where: short stacking energy: -72.312 Base-Backbone interact. energy: 1.239 local terms energy: -116.279508 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -698.797796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.797796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.797796 (E_RNA) where: Base-Base interactions energy: -491.655 where: short stacking energy: -214.940 Base-Backbone interact. energy: -0.517 local terms energy: -206.625107 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -654.650346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.650346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.650346 (E_RNA) where: Base-Base interactions energy: -458.401 where: short stacking energy: -208.205 Base-Backbone interact. energy: -0.893 local terms energy: -195.355956 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -663.236380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.236380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.236380 (E_RNA) where: Base-Base interactions energy: -480.436 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.847 local terms energy: -181.953411 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -636.060190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.060190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.060190 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -181.671 Base-Backbone interact. energy: -1.417 local terms energy: -193.556176 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -621.450461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.450461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.450461 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -201.969 Base-Backbone interact. energy: 0.023 local terms energy: -176.953440 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -567.182315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.182315 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -177.913 Base-Backbone interact. energy: 1.142 local terms energy: -170.624230 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -548.139777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.139777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139777 (E_RNA) where: Base-Base interactions energy: -364.916 where: short stacking energy: -168.945 Base-Backbone interact. energy: -1.012 local terms energy: -182.211184 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -466.278756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.278756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.278756 (E_RNA) where: Base-Base interactions energy: -312.254 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.256 local terms energy: -153.768446 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -438.529296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.529296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.529296 (E_RNA) where: Base-Base interactions energy: -271.181 where: short stacking energy: -128.683 Base-Backbone interact. energy: -2.177 local terms energy: -165.171677 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -260.148807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.148807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.148807 (E_RNA) where: Base-Base interactions energy: -146.857 where: short stacking energy: -65.941 Base-Backbone interact. energy: 0.396 local terms energy: -113.687477 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -710.866519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.866519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.866519 (E_RNA) where: Base-Base interactions energy: -501.873 where: short stacking energy: -221.435 Base-Backbone interact. energy: -0.637 local terms energy: -208.356689 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -60.429 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -671.065020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.065020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.065020 (E_RNA) where: Base-Base interactions energy: -477.368 where: short stacking energy: -187.499 Base-Backbone interact. energy: -1.237 local terms energy: -192.460183 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -650.007074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.007074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.007074 (E_RNA) where: Base-Base interactions energy: -452.744 where: short stacking energy: -197.502 Base-Backbone interact. energy: -0.207 local terms energy: -197.055904 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -55.106 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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -644.625490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.625490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.625490 (E_RNA) where: Base-Base interactions energy: -454.862 where: short stacking energy: -202.989 Base-Backbone interact. energy: -0.160 local terms energy: -189.603251 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -614.474165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.474165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.474165 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -200.032 Base-Backbone interact. energy: -0.068 local terms energy: -183.131340 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -50.687 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -552.617677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617677 (E_RNA) where: Base-Base interactions energy: -380.174 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.949 local terms energy: -171.494809 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -48.855 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: 483 Temperature: 1.200000 Total energy: -541.705067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.705067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705067 (E_RNA) where: Base-Base interactions energy: -372.751 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.213 local terms energy: -168.740497 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.074 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: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -486.855272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.855272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.855272 (E_RNA) where: Base-Base interactions energy: -323.886 where: short stacking energy: -147.627 Base-Backbone interact. energy: 0.196 local terms energy: -163.165623 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.875 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: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -440.973008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.973008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.973008 (E_RNA) where: Base-Base interactions energy: -292.530 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.324 local terms energy: -148.119065 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -256.838678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.838678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.838678 (E_RNA) where: Base-Base interactions energy: -145.178 where: short stacking energy: -72.402 Base-Backbone interact. energy: 0.039 local terms energy: -111.699392 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: 4.977 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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -704.699785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.699785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.699785 (E_RNA) where: Base-Base interactions energy: -492.070 where: short stacking energy: -216.056 Base-Backbone interact. energy: 0.250 local terms energy: -212.879736 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -684.038968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.038968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.038968 (E_RNA) where: Base-Base interactions energy: -485.802 where: short stacking energy: -207.457 Base-Backbone interact. energy: 1.473 local terms energy: -199.710538 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -644.268234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.268234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.268234 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -191.306 Base-Backbone interact. energy: 0.235 local terms energy: -203.571591 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -56.511 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -633.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.932389 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -191.738 Base-Backbone interact. energy: -0.320 local terms energy: -193.074846 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.143 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: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -617.549579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.549579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.549579 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -187.460 Base-Backbone interact. energy: -0.226 local terms energy: -186.586348 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -45.592 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: 484 Temperature: 1.150000 Total energy: -576.849654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.849654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849654 (E_RNA) where: Base-Base interactions energy: -385.576 where: short stacking energy: -176.747 Base-Backbone interact. energy: -1.034 local terms energy: -190.239791 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -580.620089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620089 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -179.071 Base-Backbone interact. energy: -0.932 local terms energy: -182.548771 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -436.014815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.014815 (E_RNA) where: Base-Base interactions energy: -283.325 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.231 local terms energy: -152.458982 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -456.159105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.159105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.159105 (E_RNA) where: Base-Base interactions energy: -296.318 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.415 local terms energy: -159.426077 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -279.076529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.076529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.076529 (E_RNA) where: Base-Base interactions energy: -155.305 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.786 local terms energy: -122.986096 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -12.226 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) out arg RESULTS//1/C0002-282cf9ca_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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -698.550568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.550568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.550568 (E_RNA) where: Base-Base interactions energy: -485.324 where: short stacking energy: -211.806 Base-Backbone interact. energy: -0.367 local terms energy: -212.859685 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -680.561156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.561156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.561156 (E_RNA) where: Base-Base interactions energy: -485.876 where: short stacking energy: -201.269 Base-Backbone interact. energy: 0.465 local terms energy: -195.150611 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -650.910450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.910450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.910450 (E_RNA) where: Base-Base interactions energy: -447.055 where: short stacking energy: -201.063 Base-Backbone interact. energy: -0.319 local terms energy: -203.536100 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -57.140 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -610.107575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.107575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.107575 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.015 local terms energy: -180.258304 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.678 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: 485 Temperature: 1.100000 Total energy: -620.042935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.042935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.042935 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -183.146 Base-Backbone interact. energy: -1.120 local terms energy: -185.347996 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -569.816014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816014 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -167.014 Base-Backbone interact. energy: -1.254 local terms energy: -182.668883 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -554.632327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.632327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.632327 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -170.766 Base-Backbone interact. energy: -2.015 local terms energy: -154.839942 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -438.384272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.384272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.384272 (E_RNA) where: Base-Base interactions energy: -282.249 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.211 local terms energy: -155.923617 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -22.659 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -423.434778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.434778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.434778 (E_RNA) where: Base-Base interactions energy: -280.900 where: short stacking energy: -133.205 Base-Backbone interact. energy: 0.244 local terms energy: -142.779617 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -31.310 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: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -237.364412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.364412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.364412 (E_RNA) where: Base-Base interactions energy: -135.396 where: short stacking energy: -71.338 Base-Backbone interact. energy: -0.178 local terms energy: -101.790227 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -1.937 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)