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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/test-1630d013/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-1630d013/inputs/seq.fa: 1 curr_seq: _UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUUUAGGGAAGAUCUGGCCUUCCCACAAGGGAAGGCCAGGGAAUUUUCU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -197.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425077 (E_RNA) where: Base-Base interactions energy: -2.479 where: short stacking energy: -2.479 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -293.784040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.784040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.784040 (E_RNA) where: Base-Base interactions energy: -137.906 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.151 local terms energy: -155.726821 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -279.309183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.309183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.309183 (E_RNA) where: Base-Base interactions energy: -147.270 where: short stacking energy: -85.106 Base-Backbone interact. energy: 0.872 local terms energy: -132.911664 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -271.339506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.339506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.339506 (E_RNA) where: Base-Base interactions energy: -123.478 where: short stacking energy: -118.609 Base-Backbone interact. energy: -0.548 local terms energy: -147.313800 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -223.301299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.301299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.301299 (E_RNA) where: Base-Base interactions energy: -92.979 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.097 local terms energy: -130.224927 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -218.507820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.507820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.507820 (E_RNA) where: Base-Base interactions energy: -96.843 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.748 local terms energy: -120.917091 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -201.897656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.897656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.897656 (E_RNA) where: Base-Base interactions energy: -74.457 where: short stacking energy: -74.457 Base-Backbone interact. energy: 0.076 local terms energy: -127.517028 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -206.060758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.060758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.060758 (E_RNA) where: Base-Base interactions energy: -73.766 where: short stacking energy: -73.766 Base-Backbone interact. energy: -0.075 local terms energy: -132.219121 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -199.912112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.912112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.912112 (E_RNA) where: Base-Base interactions energy: -9.603 where: short stacking energy: -9.603 Base-Backbone interact. energy: -0.000 local terms energy: -190.308917 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -200.543705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.543705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.543705 (E_RNA) where: Base-Base interactions energy: -10.376 where: short stacking energy: -10.376 Base-Backbone interact. energy: -0.000 local terms energy: -190.167914 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -200.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.540326 (E_RNA) where: Base-Base interactions energy: -10.372 where: short stacking energy: -10.372 Base-Backbone interact. energy: -0.000 local terms energy: -190.167914 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -306.534342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.534342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.534342 (E_RNA) where: Base-Base interactions energy: -150.250 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.018 local terms energy: -156.266445 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -312.202558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.202558 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -109.219 Base-Backbone interact. energy: -1.354 local terms energy: -132.902049 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -292.549347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.549347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.549347 (E_RNA) where: Base-Base interactions energy: -145.108 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.186 local terms energy: -147.255297 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -250.461493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.461493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.461493 (E_RNA) where: Base-Base interactions energy: -130.636 where: short stacking energy: -87.964 Base-Backbone interact. energy: -2.026 local terms energy: -117.799393 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -226.075649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.075649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.075649 (E_RNA) where: Base-Base interactions energy: -105.032 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.541 local terms energy: -120.503154 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -11.634 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: 3 Temperature: 1.150000 Total energy: -277.844761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.844761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.844761 (E_RNA) where: Base-Base interactions energy: -162.993 where: short stacking energy: -88.411 Base-Backbone interact. energy: -0.413 local terms energy: -114.439458 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -246.187435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.187435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.187435 (E_RNA) where: Base-Base interactions energy: -141.068 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.265 local terms energy: -104.855308 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -193.503385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.503385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.503385 (E_RNA) where: Base-Base interactions energy: -90.015 where: short stacking energy: -69.333 Base-Backbone interact. energy: 3.792 local terms energy: -107.280531 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: 0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -176.553145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.553145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.553145 (E_RNA) where: Base-Base interactions energy: -82.014 where: short stacking energy: -71.784 Base-Backbone interact. energy: -1.106 local terms energy: -93.433215 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -154.415569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.415569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.415569 (E_RNA) where: Base-Base interactions energy: -57.503 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.460 local terms energy: -96.453459 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: 2.159 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -385.990780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.990780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.990780 (E_RNA) where: Base-Base interactions energy: -211.133 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.247 local terms energy: -174.611113 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -40.540 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -337.283804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.283804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.283804 (E_RNA) where: Base-Base interactions energy: -200.924 where: short stacking energy: -120.670 Base-Backbone interact. energy: -1.073 local terms energy: -135.286850 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -25.544 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -324.431049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.431049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.431049 (E_RNA) where: Base-Base interactions energy: -182.024 where: short stacking energy: -92.887 Base-Backbone interact. energy: 0.440 local terms energy: -142.846363 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -351.109748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.109748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.109748 (E_RNA) where: Base-Base interactions energy: -210.082 where: short stacking energy: -122.326 Base-Backbone interact. energy: -0.885 local terms energy: -140.142406 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -342.133862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.133862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.133862 (E_RNA) where: Base-Base interactions energy: -209.550 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.871 local terms energy: -131.712419 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -234.633483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.633483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.633483 (E_RNA) where: Base-Base interactions energy: -111.224 where: short stacking energy: -76.077 Base-Backbone interact. energy: -0.946 local terms energy: -122.463475 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -193.343567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.343567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.343567 (E_RNA) where: Base-Base interactions energy: -86.034 where: short stacking energy: -59.124 Base-Backbone interact. energy: -0.493 local terms energy: -106.816746 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -206.116686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.116686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.116686 (E_RNA) where: Base-Base interactions energy: -113.164 where: short stacking energy: -78.192 Base-Backbone interact. energy: -0.216 local terms energy: -92.736484 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -2.353 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -168.858481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.858481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.858481 (E_RNA) where: Base-Base interactions energy: -67.456 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.963 local terms energy: -100.439201 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -154.218733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.218733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.218733 (E_RNA) where: Base-Base interactions energy: -57.896 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.557 local terms energy: -95.766112 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -3.645 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -376.084748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.084748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.084748 (E_RNA) where: Base-Base interactions energy: -213.740 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.532 local terms energy: -161.813123 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -346.705174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.705174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.705174 (E_RNA) where: Base-Base interactions energy: -200.091 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.715 local terms energy: -145.899593 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -370.237235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.237235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.237235 (E_RNA) where: Base-Base interactions energy: -224.250 where: short stacking energy: -106.516 Base-Backbone interact. energy: 0.073 local terms energy: -146.059859 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.803 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -349.451303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.451303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.451303 (E_RNA) where: Base-Base interactions energy: -206.325 where: short stacking energy: -94.366 Base-Backbone interact. energy: -1.219 local terms energy: -141.907300 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -369.772508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.772508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.772508 (E_RNA) where: Base-Base interactions energy: -235.615 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.425 local terms energy: -133.732493 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -279.242214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.242214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.242214 (E_RNA) where: Base-Base interactions energy: -147.698 where: short stacking energy: -90.118 Base-Backbone interact. energy: 1.144 local terms energy: -132.687923 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -19.213 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -184.232782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.232782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.232782 (E_RNA) where: Base-Base interactions energy: -61.579 where: short stacking energy: -48.158 Base-Backbone interact. energy: -1.317 local terms energy: -121.337220 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -195.307929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.307929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.307929 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -68.459 Base-Backbone interact. energy: -0.259 local terms energy: -111.314600 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -5.970 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: 5 Temperature: 1.300000 Total energy: -179.034514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.034514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.034514 (E_RNA) where: Base-Base interactions energy: -78.890 where: short stacking energy: -54.753 Base-Backbone interact. energy: 0.408 local terms energy: -100.552417 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -9.257 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -204.054865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.054865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.054865 (E_RNA) where: Base-Base interactions energy: -116.852 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.091 local terms energy: -87.111923 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -4.909 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: 6 Temperature: 0.900000 Total energy: -395.974768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.974768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.974768 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -134.161 Base-Backbone interact. energy: -1.329 local terms energy: -164.324755 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -413.346775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.346775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.346775 (E_RNA) where: Base-Base interactions energy: -244.120 where: short stacking energy: -163.798 Base-Backbone interact. energy: 0.225 local terms energy: -169.451644 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -376.068896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.068896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068896 (E_RNA) where: Base-Base interactions energy: -233.652 where: short stacking energy: -105.355 Base-Backbone interact. energy: -1.217 local terms energy: -141.199517 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -368.423349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.423349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.423349 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -122.191 Base-Backbone interact. energy: 0.019 local terms energy: -144.254611 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -401.700927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.700927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.700927 (E_RNA) where: Base-Base interactions energy: -240.663 where: short stacking energy: -126.801 Base-Backbone interact. energy: -0.207 local terms energy: -160.830077 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -284.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.674385 (E_RNA) where: Base-Base interactions energy: -163.549 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.567 local terms energy: -120.557887 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -206.017340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.017340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.017340 (E_RNA) where: Base-Base interactions energy: -100.590 where: short stacking energy: -67.176 Base-Backbone interact. energy: 1.118 local terms energy: -106.545742 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -194.009671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.009671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.009671 (E_RNA) where: Base-Base interactions energy: -108.237 where: short stacking energy: -57.814 Base-Backbone interact. energy: -1.082 local terms energy: -84.691209 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -0.637 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -243.615531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.615531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.615531 (E_RNA) where: Base-Base interactions energy: -129.082 where: short stacking energy: -69.208 Base-Backbone interact. energy: -0.302 local terms energy: -114.231166 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -248.322520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.322520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.322520 (E_RNA) where: Base-Base interactions energy: -141.438 where: short stacking energy: -73.053 Base-Backbone interact. energy: 0.699 local terms energy: -107.583406 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -410.834925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.834925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.834925 (E_RNA) where: Base-Base interactions energy: -256.582 where: short stacking energy: -114.720 Base-Backbone interact. energy: 0.905 local terms energy: -155.158459 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -27.599 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -423.329796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.329796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.329796 (E_RNA) where: Base-Base interactions energy: -251.444 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.757 local terms energy: -171.128910 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -372.099270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.099270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.099270 (E_RNA) where: Base-Base interactions energy: -216.159 where: short stacking energy: -110.792 Base-Backbone interact. energy: -0.691 local terms energy: -155.248959 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -23.051 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: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -418.141099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.141099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.141099 (E_RNA) where: Base-Base interactions energy: -275.295 where: short stacking energy: -126.000 Base-Backbone interact. energy: -0.583 local terms energy: -142.262740 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -366.336699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.336699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.336699 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.731 local terms energy: -137.389033 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -278.389321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.389321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.389321 (E_RNA) where: Base-Base interactions energy: -169.619 where: short stacking energy: -76.744 Base-Backbone interact. energy: -1.069 local terms energy: -107.701129 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -18.349 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: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -205.921543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.921543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.921543 (E_RNA) where: Base-Base interactions energy: -105.349 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.166 local terms energy: -100.406548 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -246.639823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.639823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.639823 (E_RNA) where: Base-Base interactions energy: -141.869 where: short stacking energy: -70.304 Base-Backbone interact. energy: 0.684 local terms energy: -105.455387 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -192.099603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.099603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.099603 (E_RNA) where: Base-Base interactions energy: -79.240 where: short stacking energy: -52.674 Base-Backbone interact. energy: -0.693 local terms energy: -112.167445 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -314.176792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.176792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.176792 (E_RNA) where: Base-Base interactions energy: -193.062 where: short stacking energy: -89.676 Base-Backbone interact. energy: 0.331 local terms energy: -121.445889 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -14.410 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: 8 Temperature: 0.900000 Total energy: -427.995677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.995677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.995677 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.169 local terms energy: -166.581519 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -38.213 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -423.101791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.101791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.101791 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -115.413 Base-Backbone interact. energy: 0.273 local terms energy: -158.892231 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -27.436 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -436.243643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.243643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.243643 (E_RNA) where: Base-Base interactions energy: -278.891 where: short stacking energy: -122.441 Base-Backbone interact. energy: 1.341 local terms energy: -158.692767 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -35.822 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -401.822747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.822747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.822747 (E_RNA) where: Base-Base interactions energy: -259.185 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.515 local terms energy: -142.122200 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -36.251 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -342.809171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809171 (E_RNA) where: Base-Base interactions energy: -210.730 where: short stacking energy: -112.280 Base-Backbone interact. energy: 1.552 local terms energy: -133.631160 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -291.423705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.423705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.423705 (E_RNA) where: Base-Base interactions energy: -169.211 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.447 local terms energy: -121.765004 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -266.091422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.091422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.091422 (E_RNA) where: Base-Base interactions energy: -132.387 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.867 local terms energy: -132.837527 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -197.266856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.266856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.266856 (E_RNA) where: Base-Base interactions energy: -90.868 where: short stacking energy: -54.219 Base-Backbone interact. energy: -0.092 local terms energy: -106.306388 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -338.796382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.796382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.796382 (E_RNA) where: Base-Base interactions energy: -223.132 where: short stacking energy: -95.538 Base-Backbone interact. energy: -1.236 local terms energy: -114.428965 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -146.566940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.566940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.566940 (E_RNA) where: Base-Base interactions energy: -67.091 where: short stacking energy: -56.413 Base-Backbone interact. energy: 1.072 local terms energy: -80.548108 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: 6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -440.915592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.915592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.915592 (E_RNA) where: Base-Base interactions energy: -271.145 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.788 local terms energy: -168.981965 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.294 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -425.769631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.769631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.769631 (E_RNA) where: Base-Base interactions energy: -280.481 where: short stacking energy: -114.363 Base-Backbone interact. energy: 0.578 local terms energy: -145.865866 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -431.061400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.061400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.061400 (E_RNA) where: Base-Base interactions energy: -279.625 where: short stacking energy: -121.060 Base-Backbone interact. energy: -1.107 local terms energy: -150.329150 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -423.722998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.722998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.722998 (E_RNA) where: Base-Base interactions energy: -275.761 where: short stacking energy: -135.061 Base-Backbone interact. energy: -1.426 local terms energy: -146.535115 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -358.408247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.408247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.408247 (E_RNA) where: Base-Base interactions energy: -215.343 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.928 local terms energy: -142.137757 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -323.143823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.143823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.143823 (E_RNA) where: Base-Base interactions energy: -192.715 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.047 local terms energy: -130.381711 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -310.381910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.381910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.381910 (E_RNA) where: Base-Base interactions energy: -198.087 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.453 local terms energy: -111.842369 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -379.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.460307 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.571 local terms energy: -117.452958 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -22.083 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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -180.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.646890 (E_RNA) where: Base-Base interactions energy: -80.443 where: short stacking energy: -48.805 Base-Backbone interact. energy: -0.259 local terms energy: -99.945145 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -4.215 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -172.919742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.919742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.919742 (E_RNA) where: Base-Base interactions energy: -71.999 where: short stacking energy: -41.221 Base-Backbone interact. energy: 1.674 local terms energy: -102.594229 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: 5.358 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -444.840281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.840281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840281 (E_RNA) where: Base-Base interactions energy: -275.820 where: short stacking energy: -147.595 Base-Backbone interact. energy: -1.516 local terms energy: -167.504337 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -37.704 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -415.948718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.948718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.948718 (E_RNA) where: Base-Base interactions energy: -276.890 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.249 local terms energy: -138.809784 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -455.990883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.990883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.990883 (E_RNA) where: Base-Base interactions energy: -299.348 where: short stacking energy: -135.913 Base-Backbone interact. energy: 0.372 local terms energy: -157.014815 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -33.086 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: 10 Temperature: 1.050000 Total energy: -384.286241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.286241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.286241 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -115.224 Base-Backbone interact. energy: -0.577 local terms energy: -142.085399 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -353.133300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.133300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.133300 (E_RNA) where: Base-Base interactions energy: -207.110 where: short stacking energy: -106.657 Base-Backbone interact. energy: -1.150 local terms energy: -144.873146 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -316.696951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.696951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.696951 (E_RNA) where: Base-Base interactions energy: -194.565 where: short stacking energy: -104.481 Base-Backbone interact. energy: -0.290 local terms energy: -121.841747 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -427.384961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.384961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.384961 (E_RNA) where: Base-Base interactions energy: -279.607 where: short stacking energy: -125.511 Base-Backbone interact. energy: -0.966 local terms energy: -146.812339 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -376.139545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.139545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.139545 (E_RNA) where: Base-Base interactions energy: -233.728 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.766 local terms energy: -141.645034 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -167.334504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.334504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.334504 (E_RNA) where: Base-Base interactions energy: -68.396 where: short stacking energy: -57.830 Base-Backbone interact. energy: -2.170 local terms energy: -96.769056 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -0.202 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: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -165.577189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.577189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.577189 (E_RNA) where: Base-Base interactions energy: -59.988 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.465 local terms energy: -105.124154 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -430.408720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.408720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.408720 (E_RNA) where: Base-Base interactions energy: -266.699 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.518 local terms energy: -163.192096 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -466.972355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.972355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.972355 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -123.950 Base-Backbone interact. energy: -2.305 local terms energy: -165.465304 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -403.377229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.377229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.377229 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -110.153 Base-Backbone interact. energy: 0.241 local terms energy: -149.555166 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -423.745105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.745105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.745105 (E_RNA) where: Base-Base interactions energy: -277.042 where: short stacking energy: -116.074 Base-Backbone interact. energy: -0.808 local terms energy: -145.894756 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -25.017 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: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -348.035362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.035362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.035362 (E_RNA) where: Base-Base interactions energy: -229.245 where: short stacking energy: -109.354 Base-Backbone interact. energy: -2.268 local terms energy: -116.522154 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -439.182524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.182524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.182524 (E_RNA) where: Base-Base interactions energy: -285.722 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.365 local terms energy: -153.095824 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -277.686470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.686470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.686470 (E_RNA) where: Base-Base interactions energy: -148.389 where: short stacking energy: -79.305 Base-Backbone interact. energy: -1.330 local terms energy: -127.968323 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -16.199 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -415.038880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.038880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.038880 (E_RNA) where: Base-Base interactions energy: -278.792 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.403 local terms energy: -135.844181 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.149198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.149198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.149198 (E_RNA) where: Base-Base interactions energy: -115.620 where: short stacking energy: -65.592 Base-Backbone interact. energy: 1.460 local terms energy: -105.989204 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -149.704138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.704138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.704138 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -56.333 Base-Backbone interact. energy: -0.193 local terms energy: -91.116648 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -497.303390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.303390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.303390 (E_RNA) where: Base-Base interactions energy: -330.414 where: short stacking energy: -143.653 Base-Backbone interact. energy: -2.075 local terms energy: -164.813857 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -407.850342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.850342 (E_RNA) where: Base-Base interactions energy: -256.836 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.619 local terms energy: -150.395339 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -30.547 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -399.419361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.419361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.419361 (E_RNA) where: Base-Base interactions energy: -268.554 where: short stacking energy: -126.422 Base-Backbone interact. energy: -1.940 local terms energy: -128.925052 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -398.582392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.582392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.582392 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.413 local terms energy: -141.661465 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -450.368603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.368603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.368603 (E_RNA) where: Base-Base interactions energy: -304.689 where: short stacking energy: -134.513 Base-Backbone interact. energy: 1.518 local terms energy: -147.198485 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -364.931532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.931532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.931532 (E_RNA) where: Base-Base interactions energy: -232.399 where: short stacking energy: -114.202 Base-Backbone interact. energy: 0.139 local terms energy: -132.671555 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -436.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.933818 (E_RNA) where: Base-Base interactions energy: -299.265 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.052 local terms energy: -137.617036 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -256.877112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.877112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.877112 (E_RNA) where: Base-Base interactions energy: -154.930 where: short stacking energy: -81.962 Base-Backbone interact. energy: -2.281 local terms energy: -99.665934 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -259.024445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.024445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.024445 (E_RNA) where: Base-Base interactions energy: -149.422 where: short stacking energy: -63.131 Base-Backbone interact. energy: -0.411 local terms energy: -109.191111 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -153.506251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.506251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.506251 (E_RNA) where: Base-Base interactions energy: -61.003 where: short stacking energy: -31.785 Base-Backbone interact. energy: 0.678 local terms energy: -93.180836 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: 10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -512.440445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.440445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.440445 (E_RNA) where: Base-Base interactions energy: -359.564 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.100 local terms energy: -152.776298 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -451.719300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.719300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.719300 (E_RNA) where: Base-Base interactions energy: -290.424 where: short stacking energy: -137.289 Base-Backbone interact. energy: 0.521 local terms energy: -161.815835 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -384.269827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.269827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.269827 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -126.740 Base-Backbone interact. energy: -0.768 local terms energy: -145.543479 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -474.401029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.401029 (E_RNA) where: Base-Base interactions energy: -330.759 where: short stacking energy: -133.629 Base-Backbone interact. energy: -0.627 local terms energy: -143.014509 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -388.614890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.614890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.614890 (E_RNA) where: Base-Base interactions energy: -240.734 where: short stacking energy: -115.272 Base-Backbone interact. energy: 3.432 local terms energy: -151.312453 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -450.798469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.798469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.798469 (E_RNA) where: Base-Base interactions energy: -301.846 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.200 local terms energy: -148.752444 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -358.953924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.953924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.953924 (E_RNA) where: Base-Base interactions energy: -223.518 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.493 local terms energy: -134.942969 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -318.417336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.417336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.417336 (E_RNA) where: Base-Base interactions energy: -205.133 where: short stacking energy: -83.971 Base-Backbone interact. energy: 0.290 local terms energy: -113.573751 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -13.196 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -246.172123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.172123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.172123 (E_RNA) where: Base-Base interactions energy: -141.808 where: short stacking energy: -69.606 Base-Backbone interact. energy: 3.006 local terms energy: -107.370054 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -208.531366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.531366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.531366 (E_RNA) where: Base-Base interactions energy: -116.948 where: short stacking energy: -65.655 Base-Backbone interact. energy: 3.439 local terms energy: -95.022405 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -510.188278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.188278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.188278 (E_RNA) where: Base-Base interactions energy: -353.870 where: short stacking energy: -153.101 Base-Backbone interact. energy: -1.012 local terms energy: -155.305860 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -473.824681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.824681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.824681 (E_RNA) where: Base-Base interactions energy: -308.545 where: short stacking energy: -142.449 Base-Backbone interact. energy: -2.250 local terms energy: -163.029751 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -511.082770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.082770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.082770 (E_RNA) where: Base-Base interactions energy: -347.945 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.365 local terms energy: -162.772758 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -376.284662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.284662 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -99.818 Base-Backbone interact. energy: 0.129 local terms energy: -132.757767 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -456.942769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.942769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.942769 (E_RNA) where: Base-Base interactions energy: -298.738 where: short stacking energy: -141.669 Base-Backbone interact. energy: 1.039 local terms energy: -159.243736 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -348.766931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.766931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.766931 (E_RNA) where: Base-Base interactions energy: -233.399 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.071 local terms energy: -115.297265 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -20.889 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -347.896094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.896094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.896094 (E_RNA) where: Base-Base interactions energy: -225.707 where: short stacking energy: -100.396 Base-Backbone interact. energy: 0.444 local terms energy: -122.633585 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -19.957 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -321.421496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.421496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.421496 (E_RNA) where: Base-Base interactions energy: -188.047 where: short stacking energy: -92.154 Base-Backbone interact. energy: 1.522 local terms energy: -134.896365 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -270.523793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.523793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.523793 (E_RNA) where: Base-Base interactions energy: -147.606 where: short stacking energy: -73.569 Base-Backbone interact. energy: 0.181 local terms energy: -123.098043 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -190.845778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.845778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.845778 (E_RNA) where: Base-Base interactions energy: -90.644 where: short stacking energy: -55.563 Base-Backbone interact. energy: -0.944 local terms energy: -99.257470 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -0.022 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -515.094996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.094996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.094996 (E_RNA) where: Base-Base interactions energy: -341.512 where: short stacking energy: -163.814 Base-Backbone interact. energy: -1.215 local terms energy: -172.368179 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -528.669349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.669349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.669349 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -152.923 Base-Backbone interact. energy: -1.052 local terms energy: -160.309763 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.705 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -475.181682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.181682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181682 (E_RNA) where: Base-Base interactions energy: -327.288 where: short stacking energy: -125.665 Base-Backbone interact. energy: -2.461 local terms energy: -145.432819 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -464.179722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.179722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179722 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -142.429 Base-Backbone interact. energy: 0.642 local terms energy: -147.167612 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -341.399301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.399301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.399301 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -98.908 Base-Backbone interact. energy: -2.266 local terms energy: -130.148689 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -345.227977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.227977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.227977 (E_RNA) where: Base-Base interactions energy: -210.993 where: short stacking energy: -104.519 Base-Backbone interact. energy: -1.347 local terms energy: -132.888228 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -354.464614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.464614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.464614 (E_RNA) where: Base-Base interactions energy: -219.636 where: short stacking energy: -95.620 Base-Backbone interact. energy: -1.014 local terms energy: -133.815275 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -314.725595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.725595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.725595 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -98.363 Base-Backbone interact. energy: 0.603 local terms energy: -118.337659 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -235.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.787886 (E_RNA) where: Base-Base interactions energy: -127.064 where: short stacking energy: -62.674 Base-Backbone interact. energy: -0.032 local terms energy: -108.692003 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -214.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.719949 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -61.920 Base-Backbone interact. energy: 1.052 local terms energy: -103.027139 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -553.673013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.673013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673013 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.571 local terms energy: -164.894978 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -495.096342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.096342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.096342 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -138.920 Base-Backbone interact. energy: -0.062 local terms energy: -158.711949 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -22.165 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: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -490.606982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.606982 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.996 local terms energy: -160.932415 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -41.303 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -487.524938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524938 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -135.907 Base-Backbone interact. energy: 0.543 local terms energy: -155.801036 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -338.978202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.978202 (E_RNA) where: Base-Base interactions energy: -210.363 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.532 local terms energy: -128.083518 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -370.548310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.548310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548310 (E_RNA) where: Base-Base interactions energy: -243.359 where: short stacking energy: -110.952 Base-Backbone interact. energy: -1.612 local terms energy: -125.577937 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -336.746863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.746863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.746863 (E_RNA) where: Base-Base interactions energy: -208.221 where: short stacking energy: -100.666 Base-Backbone interact. energy: 1.289 local terms energy: -129.815194 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -348.156929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.156929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.156929 (E_RNA) where: Base-Base interactions energy: -208.763 where: short stacking energy: -97.785 Base-Backbone interact. energy: 0.958 local terms energy: -140.352377 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -24.737 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -196.120927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.120927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.120927 (E_RNA) where: Base-Base interactions energy: -82.439 where: short stacking energy: -64.143 Base-Backbone interact. energy: -0.353 local terms energy: -113.329450 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -199.731977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.731977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.731977 (E_RNA) where: Base-Base interactions energy: -96.500 where: short stacking energy: -52.247 Base-Backbone interact. energy: -1.281 local terms energy: -101.951564 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -563.660711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660711 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -171.351 Base-Backbone interact. energy: -1.090 local terms energy: -165.615362 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.642 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -486.696319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.696319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.696319 (E_RNA) where: Base-Base interactions energy: -328.350 where: short stacking energy: -139.452 Base-Backbone interact. energy: -1.067 local terms energy: -157.279395 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -479.410451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.410451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.410451 (E_RNA) where: Base-Base interactions energy: -301.704 where: short stacking energy: -143.217 Base-Backbone interact. energy: -2.310 local terms energy: -175.396077 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -506.493781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.493781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.493781 (E_RNA) where: Base-Base interactions energy: -353.377 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.003 local terms energy: -153.113939 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -335.078208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.078208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.078208 (E_RNA) where: Base-Base interactions energy: -197.875 where: short stacking energy: -99.018 Base-Backbone interact. energy: -1.315 local terms energy: -135.888239 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -16.403 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -375.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.754992 (E_RNA) where: Base-Base interactions energy: -248.945 where: short stacking energy: -98.037 Base-Backbone interact. energy: -0.567 local terms energy: -126.242858 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -351.498997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.498997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.498997 (E_RNA) where: Base-Base interactions energy: -229.691 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.167 local terms energy: -121.641107 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -21.535 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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -360.688189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.688189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.688189 (E_RNA) where: Base-Base interactions energy: -231.545 where: short stacking energy: -104.348 Base-Backbone interact. energy: -0.207 local terms energy: -128.936429 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -160.506596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.506596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.506596 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -62.797 Base-Backbone interact. energy: 1.451 local terms energy: -92.292794 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -216.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.847021 (E_RNA) where: Base-Base interactions energy: -126.400 where: short stacking energy: -65.199 Base-Backbone interact. energy: -0.520 local terms energy: -89.926904 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -566.613824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613824 (E_RNA) where: Base-Base interactions energy: -395.614 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.978 local terms energy: -170.021529 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -506.633154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.633154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.633154 (E_RNA) where: Base-Base interactions energy: -332.551 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.331 local terms energy: -173.751224 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -507.136361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.136361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.136361 (E_RNA) where: Base-Base interactions energy: -357.487 where: short stacking energy: -136.019 Base-Backbone interact. energy: -2.242 local terms energy: -147.407544 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -456.492154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.492154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.492154 (E_RNA) where: Base-Base interactions energy: -313.269 where: short stacking energy: -141.405 Base-Backbone interact. energy: -1.368 local terms energy: -141.855142 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -406.543016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.543016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.543016 (E_RNA) where: Base-Base interactions energy: -266.065 where: short stacking energy: -114.562 Base-Backbone interact. energy: 0.221 local terms energy: -140.699029 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -338.602381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.602381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.602381 (E_RNA) where: Base-Base interactions energy: -195.525 where: short stacking energy: -107.646 Base-Backbone interact. energy: -1.235 local terms energy: -141.842614 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -358.777588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.777588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.777588 (E_RNA) where: Base-Base interactions energy: -239.742 where: short stacking energy: -105.415 Base-Backbone interact. energy: 0.295 local terms energy: -119.330533 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -331.902359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.902359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.902359 (E_RNA) where: Base-Base interactions energy: -195.717 where: short stacking energy: -97.219 Base-Backbone interact. energy: -2.056 local terms energy: -134.129502 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -176.975718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.975718 (E_RNA) where: Base-Base interactions energy: -94.499 where: short stacking energy: -44.367 Base-Backbone interact. energy: -0.271 local terms energy: -82.205755 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: 7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -145.940163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.940163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.940163 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.104 local terms energy: -99.264146 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: 19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -552.056108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056108 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.880 local terms energy: -167.937164 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.820 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -527.104465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.104465 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -156.015 Base-Backbone interact. energy: 0.163 local terms energy: -157.602780 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -486.253033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.253033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.253033 (E_RNA) where: Base-Base interactions energy: -328.219 where: short stacking energy: -153.286 Base-Backbone interact. energy: 0.396 local terms energy: -158.430369 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -463.137208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.137208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.137208 (E_RNA) where: Base-Base interactions energy: -306.599 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.397 local terms energy: -156.141025 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -443.386777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.386777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.386777 (E_RNA) where: Base-Base interactions energy: -304.008 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.220 local terms energy: -139.159388 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -383.745337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.745337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.745337 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -111.989 Base-Backbone interact. energy: 0.584 local terms energy: -145.921920 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -337.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.032018 (E_RNA) where: Base-Base interactions energy: -219.353 where: short stacking energy: -109.534 Base-Backbone interact. energy: 3.374 local terms energy: -121.053579 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -19.722 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -295.184535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.184535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.184535 (E_RNA) where: Base-Base interactions energy: -180.626 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.832 local terms energy: -113.726412 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -24.050 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: 19 Temperature: 1.300000 Total energy: -204.379895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.379895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.379895 (E_RNA) where: Base-Base interactions energy: -90.085 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.527 local terms energy: -113.767517 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -159.375657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.375657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.375657 (E_RNA) where: Base-Base interactions energy: -54.655 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.216 local terms energy: -104.504173 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: 6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -541.596818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.596818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.596818 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -162.718 Base-Backbone interact. energy: 0.338 local terms energy: -169.687857 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -22.243 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -538.278946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.278946 (E_RNA) where: Base-Base interactions energy: -375.447 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.444 local terms energy: -162.387599 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -469.662665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.662665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.662665 (E_RNA) where: Base-Base interactions energy: -310.069 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.153 local terms energy: -159.440508 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -469.759623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.759623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.759623 (E_RNA) where: Base-Base interactions energy: -313.696 where: short stacking energy: -147.474 Base-Backbone interact. energy: 0.820 local terms energy: -156.883189 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -451.678053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.678053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.678053 (E_RNA) where: Base-Base interactions energy: -296.226 where: short stacking energy: -130.801 Base-Backbone interact. energy: -1.311 local terms energy: -154.141043 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -400.630509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.630509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.630509 (E_RNA) where: Base-Base interactions energy: -262.207 where: short stacking energy: -125.507 Base-Backbone interact. energy: -1.044 local terms energy: -137.379466 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -31.047 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -260.816410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.816410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.816410 (E_RNA) where: Base-Base interactions energy: -147.787 where: short stacking energy: -60.801 Base-Backbone interact. energy: -1.733 local terms energy: -111.296196 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -253.873060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.873060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.873060 (E_RNA) where: Base-Base interactions energy: -128.332 where: short stacking energy: -57.384 Base-Backbone interact. energy: -1.510 local terms energy: -124.031302 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -185.501881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.501881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.501881 (E_RNA) where: Base-Base interactions energy: -89.023 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.320 local terms energy: -96.158428 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -6.854 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -153.391647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.391647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.391647 (E_RNA) where: Base-Base interactions energy: -61.565 where: short stacking energy: -45.827 Base-Backbone interact. energy: 0.192 local terms energy: -92.018344 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -539.251289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.251289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.251289 (E_RNA) where: Base-Base interactions energy: -367.255 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.855 local terms energy: -171.140756 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -529.188475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.188475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.188475 (E_RNA) where: Base-Base interactions energy: -366.010 where: short stacking energy: -156.086 Base-Backbone interact. energy: -2.151 local terms energy: -161.026956 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -467.575011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.575011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575011 (E_RNA) where: Base-Base interactions energy: -317.101 where: short stacking energy: -139.300 Base-Backbone interact. energy: -1.585 local terms energy: -148.888963 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -442.311867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.311867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.311867 (E_RNA) where: Base-Base interactions energy: -293.092 where: short stacking energy: -120.062 Base-Backbone interact. energy: -1.483 local terms energy: -147.737311 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -449.435018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.435018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.435018 (E_RNA) where: Base-Base interactions energy: -305.095 where: short stacking energy: -128.254 Base-Backbone interact. energy: -1.027 local terms energy: -143.312747 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -30.151 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -424.023892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.023892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.023892 (E_RNA) where: Base-Base interactions energy: -272.666 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.446 local terms energy: -150.912406 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -258.226452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.226452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.226452 (E_RNA) where: Base-Base interactions energy: -148.734 where: short stacking energy: -72.360 Base-Backbone interact. energy: -1.667 local terms energy: -107.825754 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -251.603295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.603295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.603295 (E_RNA) where: Base-Base interactions energy: -141.336 where: short stacking energy: -66.726 Base-Backbone interact. energy: -1.074 local terms energy: -109.194060 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -4.111 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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -202.187250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.187250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.187250 (E_RNA) where: Base-Base interactions energy: -98.811 where: short stacking energy: -31.183 Base-Backbone interact. energy: -2.573 local terms energy: -100.803247 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -162.278637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.278637 (E_RNA) where: Base-Base interactions energy: -51.473 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.120 local terms energy: -110.685288 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -4.206 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -545.575399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.575399 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -166.396 Base-Backbone interact. energy: -1.482 local terms energy: -175.401873 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.548 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -532.212822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.212822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212822 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.426 local terms energy: -155.722671 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -472.519892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.519892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.519892 (E_RNA) where: Base-Base interactions energy: -313.800 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.777 local terms energy: -157.943102 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -458.351009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.351009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351009 (E_RNA) where: Base-Base interactions energy: -313.136 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.731 local terms energy: -144.484058 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -463.584663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.584663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.584663 (E_RNA) where: Base-Base interactions energy: -292.459 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.703 local terms energy: -170.422720 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -409.186830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.186830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186830 (E_RNA) where: Base-Base interactions energy: -277.085 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.540 local terms energy: -131.561451 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -263.675107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.675107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.675107 (E_RNA) where: Base-Base interactions energy: -153.986 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.249 local terms energy: -109.440806 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -244.054671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.054671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.054671 (E_RNA) where: Base-Base interactions energy: -132.299 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.150 local terms energy: -111.605152 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -214.154236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.154236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.154236 (E_RNA) where: Base-Base interactions energy: -97.690 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.328 local terms energy: -116.136215 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -154.452612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.452612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.452612 (E_RNA) where: Base-Base interactions energy: -53.957 where: short stacking energy: -45.727 Base-Backbone interact. energy: -0.997 local terms energy: -99.497757 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -542.055692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.055692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.055692 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.163 local terms energy: -172.993080 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -534.432171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.432171 (E_RNA) where: Base-Base interactions energy: -363.388 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.968 local terms energy: -170.076821 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -506.184234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.184234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.184234 (E_RNA) where: Base-Base interactions energy: -352.233 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.051 local terms energy: -153.899828 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -35.047 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -482.914699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.914699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.914699 (E_RNA) where: Base-Base interactions energy: -319.407 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.011 local terms energy: -163.496174 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -441.160899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.160899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.160899 (E_RNA) where: Base-Base interactions energy: -297.752 where: short stacking energy: -133.514 Base-Backbone interact. energy: -1.023 local terms energy: -142.386335 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -36.402 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -420.976905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.976905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.976905 (E_RNA) where: Base-Base interactions energy: -281.274 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.690 local terms energy: -139.013224 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -305.028976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.028976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.028976 (E_RNA) where: Base-Base interactions energy: -196.245 where: short stacking energy: -99.798 Base-Backbone interact. energy: 1.443 local terms energy: -110.227216 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -247.247429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.247429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.247429 (E_RNA) where: Base-Base interactions energy: -135.119 where: short stacking energy: -66.490 Base-Backbone interact. energy: 0.453 local terms energy: -112.581957 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -3.372 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -253.401247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.401247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.401247 (E_RNA) where: Base-Base interactions energy: -150.547 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.702 local terms energy: -102.151778 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -168.874612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.874612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.874612 (E_RNA) where: Base-Base interactions energy: -61.124 where: short stacking energy: -47.992 Base-Backbone interact. energy: -1.172 local terms energy: -106.579497 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -3.035 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -536.940310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.940310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.940310 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -167.387 Base-Backbone interact. energy: 0.680 local terms energy: -167.731237 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.053 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: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -520.176611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.176611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.176611 (E_RNA) where: Base-Base interactions energy: -349.091 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.490 local terms energy: -170.596022 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -535.649929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649929 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.007 local terms energy: -172.130968 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -499.792864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.792864 (E_RNA) where: Base-Base interactions energy: -340.632 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.104 local terms energy: -159.056664 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -450.853124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.853124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853124 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -132.690 Base-Backbone interact. energy: -0.148 local terms energy: -163.076679 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -31.025 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -417.714645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.714645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.714645 (E_RNA) where: Base-Base interactions energy: -279.472 where: short stacking energy: -125.818 Base-Backbone interact. energy: -0.556 local terms energy: -137.687042 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -285.321296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.321296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.321296 (E_RNA) where: Base-Base interactions energy: -169.937 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.285 local terms energy: -115.099795 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -329.652899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.652899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.652899 (E_RNA) where: Base-Base interactions energy: -209.100 where: short stacking energy: -90.590 Base-Backbone interact. energy: -0.274 local terms energy: -120.278326 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -264.219226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.219226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.219226 (E_RNA) where: Base-Base interactions energy: -148.103 where: short stacking energy: -75.384 Base-Backbone interact. energy: 0.029 local terms energy: -116.145250 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -8.413 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: 24 Temperature: 1.350000 Total energy: -165.787093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.787093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.787093 (E_RNA) where: Base-Base interactions energy: -67.888 where: short stacking energy: -43.099 Base-Backbone interact. energy: -0.236 local terms energy: -97.663032 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -4.819 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -530.922505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.922505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.922505 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.755 local terms energy: -166.711653 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -574.666319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666319 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.232 local terms energy: -182.288727 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -512.671691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.671691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.671691 (E_RNA) where: Base-Base interactions energy: -342.096 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.714 local terms energy: -169.861706 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -483.027489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.027489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.027489 (E_RNA) where: Base-Base interactions energy: -342.438 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.676 local terms energy: -139.912818 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -458.859583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.859583 (E_RNA) where: Base-Base interactions energy: -304.177 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.794 local terms energy: -153.888673 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -416.584565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.584565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.584565 (E_RNA) where: Base-Base interactions energy: -277.177 where: short stacking energy: -132.091 Base-Backbone interact. energy: 1.660 local terms energy: -141.067715 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -270.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.805198 (E_RNA) where: Base-Base interactions energy: -142.460 where: short stacking energy: -69.507 Base-Backbone interact. energy: 0.329 local terms energy: -128.673473 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -11.440 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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -330.368155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.368155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.368155 (E_RNA) where: Base-Base interactions energy: -214.042 where: short stacking energy: -96.998 Base-Backbone interact. energy: 0.604 local terms energy: -116.930199 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -23.153 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -253.940409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.940409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.940409 (E_RNA) where: Base-Base interactions energy: -136.154 where: short stacking energy: -60.393 Base-Backbone interact. energy: -1.490 local terms energy: -116.296319 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -8.266 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: 25 Temperature: 1.350000 Total energy: -156.192491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.192491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.192491 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -40.304 Base-Backbone interact. energy: -1.093 local terms energy: -104.581112 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -589.509118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.509118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509118 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -179.491 Base-Backbone interact. energy: -0.727 local terms energy: -188.390710 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -54.047 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: 26 Temperature: 0.950000 Total energy: -514.857458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.857458 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.602 local terms energy: -161.422210 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -523.105928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.105928 (E_RNA) where: Base-Base interactions energy: -352.642 where: short stacking energy: -152.974 Base-Backbone interact. energy: -2.181 local terms energy: -168.283255 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -494.926996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.926996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.926996 (E_RNA) where: Base-Base interactions energy: -346.386 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.679 local terms energy: -147.862253 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -398.027453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.027453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.027453 (E_RNA) where: Base-Base interactions energy: -270.032 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.970 local terms energy: -127.024844 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -451.497349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.497349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.497349 (E_RNA) where: Base-Base interactions energy: -306.971 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.778 local terms energy: -143.748036 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -422.587619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.587619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.587619 (E_RNA) where: Base-Base interactions energy: -290.531 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.215 local terms energy: -131.841745 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -238.974976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.974976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.974976 (E_RNA) where: Base-Base interactions energy: -126.724 where: short stacking energy: -67.488 Base-Backbone interact. energy: 0.010 local terms energy: -112.261035 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -253.697723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.697723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.697723 (E_RNA) where: Base-Base interactions energy: -140.523 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.287 local terms energy: -112.887792 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -8.633 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: 26 Temperature: 1.350000 Total energy: -154.928517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.928517 (E_RNA) where: Base-Base interactions energy: -64.766 where: short stacking energy: -61.885 Base-Backbone interact. energy: -0.364 local terms energy: -89.799456 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: 3.473 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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -599.095470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095470 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.542 local terms energy: -167.723328 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.301 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -526.973322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.973322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.973322 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -165.523 Base-Backbone interact. energy: -2.001 local terms energy: -162.271828 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -530.823702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.823702 (E_RNA) where: Base-Base interactions energy: -361.501 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.073 local terms energy: -169.249464 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -468.989393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.989393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.989393 (E_RNA) where: Base-Base interactions energy: -313.262 where: short stacking energy: -125.214 Base-Backbone interact. energy: -0.337 local terms energy: -155.390383 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -409.369100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.369100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.369100 (E_RNA) where: Base-Base interactions energy: -266.579 where: short stacking energy: -127.031 Base-Backbone interact. energy: -1.727 local terms energy: -141.063058 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -418.010496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.010496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.010496 (E_RNA) where: Base-Base interactions energy: -276.866 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.282 local terms energy: -140.862659 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -438.513163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.513163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.513163 (E_RNA) where: Base-Base interactions energy: -294.302 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.653 local terms energy: -143.558692 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -240.516922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.516922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.516922 (E_RNA) where: Base-Base interactions energy: -143.783 where: short stacking energy: -70.695 Base-Backbone interact. energy: -0.212 local terms energy: -96.522122 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -214.271594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.271594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271594 (E_RNA) where: Base-Base interactions energy: -103.604 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.484 local terms energy: -110.183228 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -4.182 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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -148.140671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.140671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.140671 (E_RNA) where: Base-Base interactions energy: -42.668 where: short stacking energy: -35.554 Base-Backbone interact. energy: -0.239 local terms energy: -105.234514 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -0.562 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: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -607.210341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.210341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.210341 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -176.120 Base-Backbone interact. energy: -0.022 local terms energy: -188.068954 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -530.082684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.082684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082684 (E_RNA) where: Base-Base interactions energy: -357.994 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.690 local terms energy: -171.398606 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -523.981403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981403 (E_RNA) where: Base-Base interactions energy: -362.181 where: short stacking energy: -149.316 Base-Backbone interact. energy: 0.872 local terms energy: -162.672041 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -475.032787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.032787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.032787 (E_RNA) where: Base-Base interactions energy: -333.822 where: short stacking energy: -143.665 Base-Backbone interact. energy: 0.623 local terms energy: -141.833777 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -35.115 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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -445.973696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.973696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.973696 (E_RNA) where: Base-Base interactions energy: -294.793 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.071 local terms energy: -151.109019 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -399.445505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.445505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.445505 (E_RNA) where: Base-Base interactions energy: -253.721 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.920 local terms energy: -144.804544 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -430.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.578833 (E_RNA) where: Base-Base interactions energy: -285.162 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.296 local terms energy: -145.121317 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -281.817239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.817239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.817239 (E_RNA) where: Base-Base interactions energy: -176.864 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.160 local terms energy: -104.793555 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -13.127 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: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -222.446431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.446431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.446431 (E_RNA) where: Base-Base interactions energy: -102.695 where: short stacking energy: -68.727 Base-Backbone interact. energy: -0.305 local terms energy: -119.445887 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -159.281682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.281682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.281682 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -51.498 Base-Backbone interact. energy: 1.894 local terms energy: -97.870470 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -606.857239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857239 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -182.088 Base-Backbone interact. energy: 0.087 local terms energy: -183.468979 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.899 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: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.030978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030978 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -154.547 Base-Backbone interact. energy: -1.274 local terms energy: -172.367227 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -41.592 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -512.172291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.172291 (E_RNA) where: Base-Base interactions energy: -347.839 where: short stacking energy: -150.009 Base-Backbone interact. energy: -1.184 local terms energy: -163.148920 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -504.722906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.722906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.722906 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -141.206 Base-Backbone interact. energy: 0.670 local terms energy: -165.533329 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -35.792 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: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -480.778973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.778973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778973 (E_RNA) where: Base-Base interactions energy: -325.671 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.011 local terms energy: -155.096455 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -430.595551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.595551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.595551 (E_RNA) where: Base-Base interactions energy: -296.735 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.454 local terms energy: -133.406049 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -375.443782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.443782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.443782 (E_RNA) where: Base-Base interactions energy: -232.363 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.210 local terms energy: -142.870799 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -219.391003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.391003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.391003 (E_RNA) where: Base-Base interactions energy: -114.070 where: short stacking energy: -75.324 Base-Backbone interact. energy: -0.304 local terms energy: -105.016533 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -291.265924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.265924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.265924 (E_RNA) where: Base-Base interactions energy: -178.723 where: short stacking energy: -90.209 Base-Backbone interact. energy: -0.180 local terms energy: -112.363422 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.910 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: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -182.919443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.919443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.919443 (E_RNA) where: Base-Base interactions energy: -73.825 where: short stacking energy: -41.326 Base-Backbone interact. energy: -0.238 local terms energy: -108.856349 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -599.472608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.472608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472608 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.002 local terms energy: -180.068083 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.878 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: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -556.589342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589342 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -146.321 Base-Backbone interact. energy: 1.162 local terms energy: -168.694412 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.989 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -538.512740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.512740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.512740 (E_RNA) where: Base-Base interactions energy: -379.124 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.406 local terms energy: -158.982488 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -44.269 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -502.063524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.063524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063524 (E_RNA) where: Base-Base interactions energy: -354.120 where: short stacking energy: -131.235 Base-Backbone interact. energy: 0.485 local terms energy: -148.428786 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -509.621550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621550 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.480 local terms energy: -161.841616 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -45.668 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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -429.187892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.187892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.187892 (E_RNA) where: Base-Base interactions energy: -286.827 where: short stacking energy: -125.250 Base-Backbone interact. energy: 0.953 local terms energy: -143.313588 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -399.248388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.248388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.248388 (E_RNA) where: Base-Base interactions energy: -250.314 where: short stacking energy: -132.006 Base-Backbone interact. energy: -0.848 local terms energy: -148.086884 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -226.021118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.021118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.021118 (E_RNA) where: Base-Base interactions energy: -126.117 where: short stacking energy: -86.692 Base-Backbone interact. energy: -1.017 local terms energy: -98.886859 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -265.476642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476642 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -66.207 Base-Backbone interact. energy: 0.619 local terms energy: -112.946100 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -154.944602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.944602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.944602 (E_RNA) where: Base-Base interactions energy: -53.722 where: short stacking energy: -46.351 Base-Backbone interact. energy: -0.399 local terms energy: -100.823392 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -598.170166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170166 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -167.271 Base-Backbone interact. energy: -1.020 local terms energy: -186.359132 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -45.523 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -559.700308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700308 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -163.916 Base-Backbone interact. energy: -1.343 local terms energy: -158.734603 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -43.040 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -524.946278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.946278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.946278 (E_RNA) where: Base-Base interactions energy: -350.921 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.329 local terms energy: -173.696635 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -41.875 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -499.307016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307016 (E_RNA) where: Base-Base interactions energy: -334.171 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.790 local terms energy: -164.346568 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -469.337304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.337304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.337304 (E_RNA) where: Base-Base interactions energy: -325.096 where: short stacking energy: -135.610 Base-Backbone interact. energy: -1.565 local terms energy: -142.675899 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -437.329887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.329887 (E_RNA) where: Base-Base interactions energy: -293.098 where: short stacking energy: -125.174 Base-Backbone interact. energy: -1.075 local terms energy: -143.157157 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -354.457992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.457992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.457992 (E_RNA) where: Base-Base interactions energy: -222.709 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.408 local terms energy: -131.341278 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -290.302188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.302188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.302188 (E_RNA) where: Base-Base interactions energy: -182.581 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.877 local terms energy: -106.844459 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -208.568785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.568785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.568785 (E_RNA) where: Base-Base interactions energy: -111.408 where: short stacking energy: -59.246 Base-Backbone interact. energy: -1.369 local terms energy: -95.791927 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -8.249 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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -144.335535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.335535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.335535 (E_RNA) where: Base-Base interactions energy: -60.384 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.765 local terms energy: -83.186935 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -605.470049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.470049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.470049 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -171.619 Base-Backbone interact. energy: -1.273 local terms energy: -176.667975 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.145 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -548.420562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.420562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420562 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -144.430 Base-Backbone interact. energy: 1.853 local terms energy: -172.966938 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -503.466291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.466291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.466291 (E_RNA) where: Base-Base interactions energy: -352.095 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.307 local terms energy: -151.063802 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -32.635 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: 32 Temperature: 1.050000 Total energy: -532.769768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.769768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.769768 (E_RNA) where: Base-Base interactions energy: -367.099 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.918 local terms energy: -164.752986 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -481.965421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.965421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.965421 (E_RNA) where: Base-Base interactions energy: -326.670 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.860 local terms energy: -154.436251 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -440.768229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.768229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768229 (E_RNA) where: Base-Base interactions energy: -292.713 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.283 local terms energy: -147.771524 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -353.008802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.008802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.008802 (E_RNA) where: Base-Base interactions energy: -216.182 where: short stacking energy: -89.991 Base-Backbone interact. energy: -2.335 local terms energy: -134.491902 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -314.046800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.046800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.046800 (E_RNA) where: Base-Base interactions energy: -185.950 where: short stacking energy: -97.314 Base-Backbone interact. energy: -0.534 local terms energy: -127.562484 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -187.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.306537 (E_RNA) where: Base-Base interactions energy: -100.295 where: short stacking energy: -46.769 Base-Backbone interact. energy: -0.307 local terms energy: -86.704941 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -179.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.308707 (E_RNA) where: Base-Base interactions energy: -90.887 where: short stacking energy: -58.952 Base-Backbone interact. energy: -0.563 local terms energy: -87.857978 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -614.114646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.114646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.114646 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -169.377 Base-Backbone interact. energy: 0.398 local terms energy: -185.606041 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -48.758 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -555.666129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.666129 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -145.875 Base-Backbone interact. energy: -1.146 local terms energy: -166.902250 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -536.224048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.224048 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.518 local terms energy: -155.052109 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -505.111577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.111577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.111577 (E_RNA) where: Base-Base interactions energy: -354.884 where: short stacking energy: -157.045 Base-Backbone interact. energy: -2.577 local terms energy: -147.650268 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -460.979605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.979605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.979605 (E_RNA) where: Base-Base interactions energy: -311.575 where: short stacking energy: -126.001 Base-Backbone interact. energy: -0.328 local terms energy: -149.076102 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -33.007 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -446.120751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.120751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.120751 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.728 local terms energy: -148.750037 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -32.772 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -343.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919939 (E_RNA) where: Base-Base interactions energy: -211.862 where: short stacking energy: -107.870 Base-Backbone interact. energy: -0.186 local terms energy: -131.871675 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -305.193021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.193021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.193021 (E_RNA) where: Base-Base interactions energy: -199.657 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.478 local terms energy: -105.057667 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -12.877 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -161.923903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.923903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.923903 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -46.424 Base-Backbone interact. energy: 0.451 local terms energy: -98.455647 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -7.406 flat angles P-C4'-P energy: -20.832 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -157.863634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.863634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.863634 (E_RNA) where: Base-Base interactions energy: -56.668 where: short stacking energy: -42.569 Base-Backbone interact. energy: 2.391 local terms energy: -103.586718 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: 2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -610.431283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.431283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431283 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.003 local terms energy: -188.592775 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -52.426 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -557.125193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.125193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125193 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -147.865 Base-Backbone interact. energy: -1.282 local terms energy: -173.089556 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -39.448 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -529.203602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.203602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203602 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.597 local terms energy: -163.662778 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -534.337674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.337674 (E_RNA) where: Base-Base interactions energy: -369.962 where: short stacking energy: -160.271 Base-Backbone interact. energy: -1.498 local terms energy: -162.877890 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -44.756 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -471.666366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.666366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.666366 (E_RNA) where: Base-Base interactions energy: -313.648 where: short stacking energy: -143.655 Base-Backbone interact. energy: -1.203 local terms energy: -156.815067 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -448.468792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.468792 (E_RNA) where: Base-Base interactions energy: -324.365 where: short stacking energy: -128.893 Base-Backbone interact. energy: -1.655 local terms energy: -122.449597 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -292.440686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.440686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.440686 (E_RNA) where: Base-Base interactions energy: -182.794 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.551 local terms energy: -109.095890 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -333.483700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.483700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.483700 (E_RNA) where: Base-Base interactions energy: -205.615 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.213 local terms energy: -127.656233 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -22.589 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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -163.664233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.664233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.664233 (E_RNA) where: Base-Base interactions energy: -73.577 where: short stacking energy: -38.842 Base-Backbone interact. energy: -1.627 local terms energy: -88.460234 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: 5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -150.619095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.619095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.619095 (E_RNA) where: Base-Base interactions energy: -44.030 where: short stacking energy: -44.030 Base-Backbone interact. energy: 0.441 local terms energy: -107.030141 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.984 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -591.466824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466824 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -172.796 Base-Backbone interact. energy: -1.342 local terms energy: -178.677108 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -544.245364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245364 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -152.948 Base-Backbone interact. energy: 1.836 local terms energy: -169.393225 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -523.307731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.307731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307731 (E_RNA) where: Base-Base interactions energy: -351.648 where: short stacking energy: -145.275 Base-Backbone interact. energy: -1.377 local terms energy: -170.282555 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -39.047 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: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -519.763640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.763640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.763640 (E_RNA) where: Base-Base interactions energy: -361.763 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.269 local terms energy: -157.731491 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -470.365670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.365670 (E_RNA) where: Base-Base interactions energy: -312.286 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.990 local terms energy: -157.089369 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.454 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: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -434.559290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.559290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.559290 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.934 local terms energy: -133.371068 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -313.320032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.320032 (E_RNA) where: Base-Base interactions energy: -187.144 where: short stacking energy: -85.717 Base-Backbone interact. energy: 3.905 local terms energy: -130.080622 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -283.584151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.584151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.584151 (E_RNA) where: Base-Base interactions energy: -163.333 where: short stacking energy: -73.263 Base-Backbone interact. energy: -0.906 local terms energy: -119.345200 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -8.500 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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -165.339199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.339199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.339199 (E_RNA) where: Base-Base interactions energy: -73.739 where: short stacking energy: -50.249 Base-Backbone interact. energy: -0.035 local terms energy: -91.564992 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: 2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -187.897245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.897245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.897245 (E_RNA) where: Base-Base interactions energy: -86.114 where: short stacking energy: -46.496 Base-Backbone interact. energy: -2.035 local terms energy: -99.748226 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -611.874620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.874620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.874620 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.005 local terms energy: -184.617246 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -536.551146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.551146 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.910 local terms energy: -160.799672 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -536.908590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.908590 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.992 local terms energy: -157.007784 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -509.944172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.944172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.944172 (E_RNA) where: Base-Base interactions energy: -347.849 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.308 local terms energy: -161.787481 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -43.463 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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -488.450041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.450041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.450041 (E_RNA) where: Base-Base interactions energy: -343.306 where: short stacking energy: -133.842 Base-Backbone interact. energy: -1.345 local terms energy: -143.799418 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -442.098280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.098280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.098280 (E_RNA) where: Base-Base interactions energy: -306.376 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.825 local terms energy: -134.897106 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -328.212402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.212402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.212402 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -84.010 Base-Backbone interact. energy: -1.063 local terms energy: -132.197793 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -302.033602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.033602 (E_RNA) where: Base-Base interactions energy: -199.135 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.078 local terms energy: -102.820577 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -9.210 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: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -223.625331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.625331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.625331 (E_RNA) where: Base-Base interactions energy: -120.075 where: short stacking energy: -70.460 Base-Backbone interact. energy: -0.466 local terms energy: -103.084805 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -159.177278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.177278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.177278 (E_RNA) where: Base-Base interactions energy: -66.351 where: short stacking energy: -52.374 Base-Backbone interact. energy: 1.725 local terms energy: -94.550624 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -8.279 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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.676014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.676014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.676014 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.171 local terms energy: -177.539864 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -49.114 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -541.990556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990556 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -150.417 Base-Backbone interact. energy: -1.566 local terms energy: -154.522693 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -550.686398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686398 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -156.862 Base-Backbone interact. energy: -1.206 local terms energy: -169.598397 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -492.067317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.067317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.067317 (E_RNA) where: Base-Base interactions energy: -342.683 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.718 local terms energy: -148.666423 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -496.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.136366 (E_RNA) where: Base-Base interactions energy: -350.407 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.632 local terms energy: -145.097344 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -45.778 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -437.125715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.125715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.125715 (E_RNA) where: Base-Base interactions energy: -290.063 where: short stacking energy: -125.778 Base-Backbone interact. energy: -0.331 local terms energy: -146.732209 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -34.437 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -351.798094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.798094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.798094 (E_RNA) where: Base-Base interactions energy: -220.027 where: short stacking energy: -102.213 Base-Backbone interact. energy: -1.148 local terms energy: -130.622894 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -286.500651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.500651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.500651 (E_RNA) where: Base-Base interactions energy: -162.768 where: short stacking energy: -78.503 Base-Backbone interact. energy: -2.077 local terms energy: -121.655322 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -270.200599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.200599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.200599 (E_RNA) where: Base-Base interactions energy: -146.655 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.394 local terms energy: -123.152056 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -18.705 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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -150.276692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.276692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.276692 (E_RNA) where: Base-Base interactions energy: -57.086 where: short stacking energy: -51.739 Base-Backbone interact. energy: -2.965 local terms energy: -90.225689 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: 7.531 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -606.811023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811023 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -170.923 Base-Backbone interact. energy: 0.310 local terms energy: -178.954589 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -52.129 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -537.888569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.888569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.888569 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.687 local terms energy: -167.812605 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -537.288589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.288589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.288589 (E_RNA) where: Base-Base interactions energy: -364.057 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.950 local terms energy: -172.281647 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -504.511413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.511413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.511413 (E_RNA) where: Base-Base interactions energy: -352.252 where: short stacking energy: -139.460 Base-Backbone interact. energy: 1.363 local terms energy: -153.622583 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -501.159855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.159855 (E_RNA) where: Base-Base interactions energy: -337.839 where: short stacking energy: -152.524 Base-Backbone interact. energy: 3.494 local terms energy: -166.814427 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -432.749837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.749837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749837 (E_RNA) where: Base-Base interactions energy: -290.546 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.737 local terms energy: -141.466014 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -301.342122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.342122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.342122 (E_RNA) where: Base-Base interactions energy: -188.987 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.192 local terms energy: -112.163159 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -313.287275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.287275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.287275 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -95.760 Base-Backbone interact. energy: 0.820 local terms energy: -114.315642 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.847 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: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -259.398375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.398375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.398375 (E_RNA) where: Base-Base interactions energy: -138.534 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.326 local terms energy: -120.538619 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -184.313272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.313272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.313272 (E_RNA) where: Base-Base interactions energy: -87.487 where: short stacking energy: -40.927 Base-Backbone interact. energy: -1.145 local terms energy: -95.681462 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: 5.366 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -605.332448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332448 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -192.466 Base-Backbone interact. energy: -0.011 local terms energy: -175.101363 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -558.846759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846759 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -155.138 Base-Backbone interact. energy: -2.241 local terms energy: -172.986613 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -507.473141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.473141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.473141 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -143.494 Base-Backbone interact. energy: 1.281 local terms energy: -132.707680 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -31.925 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -502.752199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.752199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.752199 (E_RNA) where: Base-Base interactions energy: -338.641 where: short stacking energy: -158.181 Base-Backbone interact. energy: 0.362 local terms energy: -164.473205 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -489.032640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.032640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.032640 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -139.863 Base-Backbone interact. energy: 0.399 local terms energy: -149.590661 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -442.299351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.299351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.299351 (E_RNA) where: Base-Base interactions energy: -299.261 where: short stacking energy: -132.843 Base-Backbone interact. energy: 1.102 local terms energy: -144.140527 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -278.407660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.407660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.407660 (E_RNA) where: Base-Base interactions energy: -162.591 where: short stacking energy: -68.167 Base-Backbone interact. energy: 0.090 local terms energy: -115.907226 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -5.058 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -299.066334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.066334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.066334 (E_RNA) where: Base-Base interactions energy: -183.468 where: short stacking energy: -72.715 Base-Backbone interact. energy: -0.971 local terms energy: -114.627678 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -257.619794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.619794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.619794 (E_RNA) where: Base-Base interactions energy: -140.868 where: short stacking energy: -68.724 Base-Backbone interact. energy: -1.335 local terms energy: -115.416692 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -245.624920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.624920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.624920 (E_RNA) where: Base-Base interactions energy: -139.967 where: short stacking energy: -82.805 Base-Backbone interact. energy: 1.107 local terms energy: -106.764331 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -616.895575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.895575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895575 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -184.439 Base-Backbone interact. energy: -0.125 local terms energy: -189.620450 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -556.973879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.973879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.973879 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -154.291 Base-Backbone interact. energy: 0.377 local terms energy: -167.219030 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -529.495472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.495472 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -147.598 Base-Backbone interact. energy: -1.457 local terms energy: -158.115336 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -524.721412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.721412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.721412 (E_RNA) where: Base-Base interactions energy: -356.523 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.105 local terms energy: -168.093141 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -42.612 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: 40 Temperature: 1.100000 Total energy: -489.312314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.312314 (E_RNA) where: Base-Base interactions energy: -343.416 where: short stacking energy: -150.397 Base-Backbone interact. energy: 0.405 local terms energy: -146.301399 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -425.920061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.920061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.920061 (E_RNA) where: Base-Base interactions energy: -300.017 where: short stacking energy: -125.226 Base-Backbone interact. energy: 0.680 local terms energy: -126.583089 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -281.698950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.698950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.698950 (E_RNA) where: Base-Base interactions energy: -144.591 where: short stacking energy: -81.133 Base-Backbone interact. energy: -1.271 local terms energy: -135.836897 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -237.521926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.521926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.521926 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -55.600 Base-Backbone interact. energy: 1.915 local terms energy: -105.770772 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -6.377 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -247.493026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.493026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.493026 (E_RNA) where: Base-Base interactions energy: -135.855 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.535 local terms energy: -111.102883 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -278.676232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.676232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.676232 (E_RNA) where: Base-Base interactions energy: -172.672 where: short stacking energy: -83.251 Base-Backbone interact. energy: -0.261 local terms energy: -105.742291 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -613.191469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.191469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.191469 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.006 local terms energy: -175.305640 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -52.853 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -562.773707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773707 (E_RNA) where: Base-Base interactions energy: -390.490 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.316 local terms energy: -171.967872 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -508.722315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.722315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.722315 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -151.095 Base-Backbone interact. energy: 0.636 local terms energy: -150.331565 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -514.606707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.606707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.606707 (E_RNA) where: Base-Base interactions energy: -354.803 where: short stacking energy: -153.606 Base-Backbone interact. energy: -1.180 local terms energy: -158.623420 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -482.872149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.872149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.872149 (E_RNA) where: Base-Base interactions energy: -339.979 where: short stacking energy: -147.631 Base-Backbone interact. energy: 0.552 local terms energy: -143.445295 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -431.434244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.434244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.434244 (E_RNA) where: Base-Base interactions energy: -281.883 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.210 local terms energy: -149.341077 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -31.259 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -292.974501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.974501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.974501 (E_RNA) where: Base-Base interactions energy: -166.932 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.740 local terms energy: -125.302136 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -16.356 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -238.983572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.983572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.983572 (E_RNA) where: Base-Base interactions energy: -126.908 where: short stacking energy: -67.822 Base-Backbone interact. energy: 0.576 local terms energy: -112.652075 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.751 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -224.217429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.217429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.217429 (E_RNA) where: Base-Base interactions energy: -120.342 where: short stacking energy: -77.178 Base-Backbone interact. energy: -1.693 local terms energy: -102.181751 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -1.614 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -276.526515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.526515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.526515 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -68.729 Base-Backbone interact. energy: -0.255 local terms energy: -126.581654 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -13.601 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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -602.488481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.488481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.488481 (E_RNA) where: Base-Base interactions energy: -416.988 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.158 local terms energy: -185.341966 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -561.749018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749018 (E_RNA) where: Base-Base interactions energy: -404.584 where: short stacking energy: -165.996 Base-Backbone interact. energy: 0.471 local terms energy: -157.635716 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -548.348168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.348168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.348168 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -160.060 Base-Backbone interact. energy: -1.294 local terms energy: -152.992006 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -42.442 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -533.439211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439211 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.721 local terms energy: -156.544724 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -475.297465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.297465 (E_RNA) where: Base-Base interactions energy: -322.404 where: short stacking energy: -132.467 Base-Backbone interact. energy: -1.143 local terms energy: -151.750768 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -32.963 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -453.702114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.702114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.702114 (E_RNA) where: Base-Base interactions energy: -302.345 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.599 local terms energy: -150.758422 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -314.562192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.562192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.562192 (E_RNA) where: Base-Base interactions energy: -184.939 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.724 local terms energy: -128.898785 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -272.354398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.354398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.354398 (E_RNA) where: Base-Base interactions energy: -150.985 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.851 local terms energy: -120.518797 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -19.183 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -289.031465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.031465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.031465 (E_RNA) where: Base-Base interactions energy: -171.454 where: short stacking energy: -65.427 Base-Backbone interact. energy: 0.552 local terms energy: -118.129600 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -8.173 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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -151.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.152723 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -56.890 Base-Backbone interact. energy: -3.001 local terms energy: -79.647374 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -609.885068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.885068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.885068 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -180.970 Base-Backbone interact. energy: -0.009 local terms energy: -183.444720 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -558.708891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.708891 (E_RNA) where: Base-Base interactions energy: -382.068 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.662 local terms energy: -175.978506 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -563.199448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199448 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.578 local terms energy: -173.409553 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -534.537479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.537479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537479 (E_RNA) where: Base-Base interactions energy: -360.218 where: short stacking energy: -147.317 Base-Backbone interact. energy: 0.721 local terms energy: -175.041161 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -22.621 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -547.278715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.278715 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -152.758 Base-Backbone interact. energy: 0.037 local terms energy: -162.084917 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -465.923930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.923930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.923930 (E_RNA) where: Base-Base interactions energy: -314.946 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.036 local terms energy: -150.941514 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -315.431937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.431937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.431937 (E_RNA) where: Base-Base interactions energy: -185.218 where: short stacking energy: -92.867 Base-Backbone interact. energy: 1.016 local terms energy: -131.229134 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -310.556314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.556314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.556314 (E_RNA) where: Base-Base interactions energy: -193.567 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.913 local terms energy: -116.076336 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -276.187158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.187158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.187158 (E_RNA) where: Base-Base interactions energy: -148.713 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.142 local terms energy: -127.331513 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -162.792112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.792112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.792112 (E_RNA) where: Base-Base interactions energy: -56.484 where: short stacking energy: -54.781 Base-Backbone interact. energy: -0.962 local terms energy: -105.346147 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -2.205 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -614.258218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.258218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.258218 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.428 local terms energy: -175.616375 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -566.958874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958874 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -156.487 Base-Backbone interact. energy: -1.794 local terms energy: -166.089933 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -563.473067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.473067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473067 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.712 local terms energy: -171.560239 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -44.504 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -527.592148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.592148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592148 (E_RNA) where: Base-Base interactions energy: -361.643 where: short stacking energy: -152.976 Base-Backbone interact. energy: -1.202 local terms energy: -164.748048 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -45.799 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: 44 Temperature: 1.100000 Total energy: -567.388716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388716 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.221 local terms energy: -166.079494 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -19.126 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -430.382158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.382158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.382158 (E_RNA) where: Base-Base interactions energy: -294.199 where: short stacking energy: -123.729 Base-Backbone interact. energy: 0.639 local terms energy: -136.822363 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -317.908640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.908640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.908640 (E_RNA) where: Base-Base interactions energy: -201.122 where: short stacking energy: -96.785 Base-Backbone interact. energy: -0.634 local terms energy: -116.153074 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -13.802 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -317.619847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.619847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.619847 (E_RNA) where: Base-Base interactions energy: -188.909 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.110 local terms energy: -128.600631 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -260.200217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.200217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.200217 (E_RNA) where: Base-Base interactions energy: -144.430 where: short stacking energy: -75.034 Base-Backbone interact. energy: 0.174 local terms energy: -115.944199 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -164.705584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.705584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.705584 (E_RNA) where: Base-Base interactions energy: -61.436 where: short stacking energy: -54.809 Base-Backbone interact. energy: 0.180 local terms energy: -103.449247 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -604.081469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.081469 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.012 local terms energy: -181.904060 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -568.374103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.374103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374103 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.068 local terms energy: -159.169906 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -555.306364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.306364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306364 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -146.499 Base-Backbone interact. energy: -1.460 local terms energy: -164.692676 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.771 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -558.300557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300557 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.381 local terms energy: -159.620476 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -43.418 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -496.942889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.942889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.942889 (E_RNA) where: Base-Base interactions energy: -335.702 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.460 local terms energy: -160.781157 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -447.879758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.879758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.879758 (E_RNA) where: Base-Base interactions energy: -295.170 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.725 local terms energy: -151.985269 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -322.059506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.059506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.059506 (E_RNA) where: Base-Base interactions energy: -179.317 where: short stacking energy: -74.657 Base-Backbone interact. energy: -0.820 local terms energy: -141.922974 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -354.934188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.934188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.934188 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -101.410 Base-Backbone interact. energy: 2.262 local terms energy: -138.472863 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -261.849194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.849194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.849194 (E_RNA) where: Base-Base interactions energy: -153.335 where: short stacking energy: -77.402 Base-Backbone interact. energy: 1.461 local terms energy: -109.975461 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -18.016 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: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -157.729002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.729002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.729002 (E_RNA) where: Base-Base interactions energy: -63.338 where: short stacking energy: -40.427 Base-Backbone interact. energy: -0.573 local terms energy: -93.817690 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -597.856551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856551 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.624 local terms energy: -183.248609 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -47.749 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -571.335892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335892 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -156.651 Base-Backbone interact. energy: -1.138 local terms energy: -162.093518 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -565.134787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.134787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134787 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -155.448 Base-Backbone interact. energy: 0.405 local terms energy: -175.260443 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -45.853 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -553.330210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.330210 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.389 local terms energy: -159.959934 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -499.411756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.411756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411756 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -154.944 Base-Backbone interact. energy: 0.107 local terms energy: -143.665038 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -41.465 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -453.085021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.085021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.085021 (E_RNA) where: Base-Base interactions energy: -314.285 where: short stacking energy: -126.397 Base-Backbone interact. energy: 0.325 local terms energy: -139.125331 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -350.726979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.726979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.726979 (E_RNA) where: Base-Base interactions energy: -222.096 where: short stacking energy: -102.196 Base-Backbone interact. energy: 1.144 local terms energy: -129.774927 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -305.398988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.398988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.398988 (E_RNA) where: Base-Base interactions energy: -184.429 where: short stacking energy: -76.586 Base-Backbone interact. energy: -2.147 local terms energy: -118.823006 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -259.837626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.837626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.837626 (E_RNA) where: Base-Base interactions energy: -149.430 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.862 local terms energy: -109.545607 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -7.163 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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -142.957519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.957519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.957519 (E_RNA) where: Base-Base interactions energy: -54.070 where: short stacking energy: -38.712 Base-Backbone interact. energy: 0.957 local terms energy: -89.844411 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -600.435656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.435656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435656 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.047 local terms energy: -183.893726 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -46.375 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: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -560.421874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421874 (E_RNA) where: Base-Base interactions energy: -399.819 where: short stacking energy: -154.873 Base-Backbone interact. energy: 0.415 local terms energy: -161.018728 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.311 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -548.395643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.395643 (E_RNA) where: Base-Base interactions energy: -384.807 where: short stacking energy: -160.063 Base-Backbone interact. energy: -1.031 local terms energy: -162.557319 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -46.352 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: 47 Temperature: 1.050000 Total energy: -560.567807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.567807 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.072 local terms energy: -163.626371 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -484.523690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.523690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.523690 (E_RNA) where: Base-Base interactions energy: -343.910 where: short stacking energy: -134.450 Base-Backbone interact. energy: -2.303 local terms energy: -138.310720 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -450.444612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.444612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.444612 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.599 local terms energy: -141.498134 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -337.852572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.852572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.852572 (E_RNA) where: Base-Base interactions energy: -204.560 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.432 local terms energy: -132.860745 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -21.052 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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -280.977738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.977738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.977738 (E_RNA) where: Base-Base interactions energy: -168.665 where: short stacking energy: -90.992 Base-Backbone interact. energy: -0.570 local terms energy: -111.742557 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -222.038138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.038138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.038138 (E_RNA) where: Base-Base interactions energy: -112.007 where: short stacking energy: -71.127 Base-Backbone interact. energy: -0.132 local terms energy: -109.899612 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -157.923477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.923477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.923477 (E_RNA) where: Base-Base interactions energy: -58.047 where: short stacking energy: -57.451 Base-Backbone interact. energy: -0.569 local terms energy: -99.307938 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -601.773544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.773544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.773544 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.135 local terms energy: -178.125403 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -549.022042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.022042 (E_RNA) where: Base-Base interactions energy: -384.910 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.631 local terms energy: -163.481959 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -41.487 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -582.950029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950029 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -173.547 Base-Backbone interact. energy: 1.789 local terms energy: -166.644069 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -43.759 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: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -545.047952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.047952 (E_RNA) where: Base-Base interactions energy: -375.597 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.261 local terms energy: -169.190026 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -47.318 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -483.043948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.043948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.043948 (E_RNA) where: Base-Base interactions energy: -317.613 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.886 local terms energy: -164.544657 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -441.521845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.521845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.521845 (E_RNA) where: Base-Base interactions energy: -292.764 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.143 local terms energy: -148.614683 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -36.086 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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -335.011229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.011229 (E_RNA) where: Base-Base interactions energy: -195.874 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.270 local terms energy: -138.867220 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -297.963965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.963965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.963965 (E_RNA) where: Base-Base interactions energy: -165.590 where: short stacking energy: -101.488 Base-Backbone interact. energy: 0.739 local terms energy: -133.113056 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -261.638597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.638597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.638597 (E_RNA) where: Base-Base interactions energy: -150.256 where: short stacking energy: -70.890 Base-Backbone interact. energy: -1.103 local terms energy: -110.279235 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -155.446807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.446807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.446807 (E_RNA) where: Base-Base interactions energy: -52.768 where: short stacking energy: -40.637 Base-Backbone interact. energy: -0.450 local terms energy: -102.228324 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: 2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -600.928387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928387 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.094 local terms energy: -181.618276 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.774 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: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -590.601906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.601906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601906 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.547 local terms energy: -175.110880 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -552.050277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050277 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -159.716 Base-Backbone interact. energy: 2.651 local terms energy: -163.285434 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -531.957395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.957395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.957395 (E_RNA) where: Base-Base interactions energy: -363.716 where: short stacking energy: -154.722 Base-Backbone interact. energy: -1.675 local terms energy: -166.566222 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -494.001909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.001909 (E_RNA) where: Base-Base interactions energy: -336.064 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.601 local terms energy: -157.337370 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -442.023856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.023856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.023856 (E_RNA) where: Base-Base interactions energy: -303.953 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.272 local terms energy: -137.798992 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -332.456448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.456448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.456448 (E_RNA) where: Base-Base interactions energy: -198.263 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.246 local terms energy: -133.947330 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -251.858022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.858022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.858022 (E_RNA) where: Base-Base interactions energy: -143.479 where: short stacking energy: -87.805 Base-Backbone interact. energy: -1.339 local terms energy: -107.040379 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -252.345051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.345051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.345051 (E_RNA) where: Base-Base interactions energy: -156.369 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.293 local terms energy: -95.682992 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -159.496100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.496100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.496100 (E_RNA) where: Base-Base interactions energy: -68.491 where: short stacking energy: -60.234 Base-Backbone interact. energy: -0.727 local terms energy: -90.278265 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -599.969541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.969541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969541 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.001 local terms energy: -187.848773 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -576.958473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958473 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.204 local terms energy: -170.995171 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -47.309 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -547.687794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.687794 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -166.177 Base-Backbone interact. energy: -1.208 local terms energy: -165.163752 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -548.852388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.852388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.852388 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -147.922 Base-Backbone interact. energy: -1.064 local terms energy: -155.202533 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -484.959150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.959150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.959150 (E_RNA) where: Base-Base interactions energy: -335.713 where: short stacking energy: -143.863 Base-Backbone interact. energy: 1.668 local terms energy: -150.914587 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -436.627456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.627456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.627456 (E_RNA) where: Base-Base interactions energy: -292.922 where: short stacking energy: -125.059 Base-Backbone interact. energy: 0.553 local terms energy: -144.258556 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -334.655654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.655654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.655654 (E_RNA) where: Base-Base interactions energy: -202.387 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.411 local terms energy: -131.857074 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -26.043 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: 50 Temperature: 1.250000 Total energy: -250.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.113388 (E_RNA) where: Base-Base interactions energy: -142.841 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.622 local terms energy: -106.650578 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -236.359991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.359991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.359991 (E_RNA) where: Base-Base interactions energy: -124.555 where: short stacking energy: -67.672 Base-Backbone interact. energy: -0.724 local terms energy: -111.080719 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -162.450559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.450559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.450559 (E_RNA) where: Base-Base interactions energy: -60.152 where: short stacking energy: -42.084 Base-Backbone interact. energy: -0.837 local terms energy: -101.461729 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -612.970207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.970207 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -177.962 Base-Backbone interact. energy: -0.023 local terms energy: -182.652643 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -578.811065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811065 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.679 local terms energy: -184.420589 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -46.835 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -537.999497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.999497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999497 (E_RNA) where: Base-Base interactions energy: -377.176 where: short stacking energy: -163.842 Base-Backbone interact. energy: -1.330 local terms energy: -159.494137 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -43.725 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -521.471399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.471399 (E_RNA) where: Base-Base interactions energy: -365.361 where: short stacking energy: -140.046 Base-Backbone interact. energy: 0.417 local terms energy: -156.527371 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -514.470461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.470461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.470461 (E_RNA) where: Base-Base interactions energy: -356.756 where: short stacking energy: -142.923 Base-Backbone interact. energy: 0.064 local terms energy: -157.778393 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -40.510 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -448.589529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.589529 (E_RNA) where: Base-Base interactions energy: -285.623 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.169 local terms energy: -162.797056 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -317.065153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.065153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.065153 (E_RNA) where: Base-Base interactions energy: -196.184 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.210 local terms energy: -120.670666 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -254.222266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.222266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.222266 (E_RNA) where: Base-Base interactions energy: -142.602 where: short stacking energy: -66.075 Base-Backbone interact. energy: -0.712 local terms energy: -110.908289 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -253.562133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.562133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.562133 (E_RNA) where: Base-Base interactions energy: -154.701 where: short stacking energy: -74.090 Base-Backbone interact. energy: 2.212 local terms energy: -101.073766 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -5.669 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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -151.451608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.451608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.451608 (E_RNA) where: Base-Base interactions energy: -69.330 where: short stacking energy: -44.298 Base-Backbone interact. energy: -0.061 local terms energy: -82.060786 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: 1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -600.248074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248074 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.655 local terms energy: -178.317378 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -574.963534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963534 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.043 local terms energy: -171.239256 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -555.924039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.924039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.924039 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.386 local terms energy: -168.582613 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -44.513 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -523.951182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.951182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.951182 (E_RNA) where: Base-Base interactions energy: -367.465 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.826 local terms energy: -155.660268 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -449.591134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.591134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.591134 (E_RNA) where: Base-Base interactions energy: -300.965 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.067 local terms energy: -148.559157 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -471.608014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.608014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.608014 (E_RNA) where: Base-Base interactions energy: -330.194 where: short stacking energy: -136.689 Base-Backbone interact. energy: 0.625 local terms energy: -142.039011 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -335.539637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.539637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.539637 (E_RNA) where: Base-Base interactions energy: -210.423 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.656 local terms energy: -124.460774 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -26.612 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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -263.649827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.649827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.649827 (E_RNA) where: Base-Base interactions energy: -140.322 where: short stacking energy: -78.649 Base-Backbone interact. energy: -0.357 local terms energy: -122.971111 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -14.647 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -263.511021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.511021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.511021 (E_RNA) where: Base-Base interactions energy: -147.745 where: short stacking energy: -65.105 Base-Backbone interact. energy: 1.720 local terms energy: -117.485332 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -152.098646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.098646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.098646 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -49.377 Base-Backbone interact. energy: -1.155 local terms energy: -95.231388 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -612.798274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.798274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.798274 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -176.559 Base-Backbone interact. energy: -0.134 local terms energy: -186.807022 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -567.686582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686582 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.088 local terms energy: -175.543715 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -45.813 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -545.096413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096413 (E_RNA) where: Base-Base interactions energy: -375.085 where: short stacking energy: -159.703 Base-Backbone interact. energy: -1.452 local terms energy: -168.558963 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -465.576047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.576047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.576047 (E_RNA) where: Base-Base interactions energy: -315.593 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.118 local terms energy: -149.864869 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -511.581343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.581343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581343 (E_RNA) where: Base-Base interactions energy: -347.996 where: short stacking energy: -151.889 Base-Backbone interact. energy: -1.096 local terms energy: -162.489791 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -506.565109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.565109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565109 (E_RNA) where: Base-Base interactions energy: -339.987 where: short stacking energy: -144.172 Base-Backbone interact. energy: -1.272 local terms energy: -165.305217 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -328.039687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.039687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.039687 (E_RNA) where: Base-Base interactions energy: -210.103 where: short stacking energy: -110.209 Base-Backbone interact. energy: -0.408 local terms energy: -117.528728 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -20.283 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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -267.658057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.658057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.658057 (E_RNA) where: Base-Base interactions energy: -156.924 where: short stacking energy: -71.064 Base-Backbone interact. energy: -0.288 local terms energy: -110.446069 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -7.735 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -260.698248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.698248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.698248 (E_RNA) where: Base-Base interactions energy: -143.981 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.274 local terms energy: -116.443584 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -17.522 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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -158.335374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.335374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.335374 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.637 local terms energy: -102.824132 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -10.581 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: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -607.375152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.375152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.375152 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -182.809 Base-Backbone interact. energy: -0.849 local terms energy: -181.871700 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -587.750548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750548 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -175.426 Base-Backbone interact. energy: -1.013 local terms energy: -172.320170 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -540.037459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037459 (E_RNA) where: Base-Base interactions energy: -361.720 where: short stacking energy: -150.200 Base-Backbone interact. energy: -1.011 local terms energy: -177.306236 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -467.832674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.832674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.832674 (E_RNA) where: Base-Base interactions energy: -317.146 where: short stacking energy: -142.628 Base-Backbone interact. energy: -0.245 local terms energy: -150.441574 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -37.986 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -495.064216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.064216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.064216 (E_RNA) where: Base-Base interactions energy: -341.630 where: short stacking energy: -143.308 Base-Backbone interact. energy: -1.508 local terms energy: -151.926669 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -464.448428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.448428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448428 (E_RNA) where: Base-Base interactions energy: -326.999 where: short stacking energy: -115.232 Base-Backbone interact. energy: 0.738 local terms energy: -138.187577 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -271.953189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.953189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.953189 (E_RNA) where: Base-Base interactions energy: -151.540 where: short stacking energy: -90.374 Base-Backbone interact. energy: 0.133 local terms energy: -120.546332 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -284.997503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.997503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.997503 (E_RNA) where: Base-Base interactions energy: -175.485 where: short stacking energy: -85.454 Base-Backbone interact. energy: 1.456 local terms energy: -110.968664 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -162.889407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.889407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.889407 (E_RNA) where: Base-Base interactions energy: -62.985 where: short stacking energy: -45.794 Base-Backbone interact. energy: -1.499 local terms energy: -98.405646 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: 0.771 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: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -237.996351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.996351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.996351 (E_RNA) where: Base-Base interactions energy: -119.810 where: short stacking energy: -54.725 Base-Backbone interact. energy: -0.673 local terms energy: -117.513994 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -22.757 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -595.941427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941427 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.337 local terms energy: -185.615070 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -586.229659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229659 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.099 local terms energy: -177.761951 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -546.083492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.083492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083492 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.218 local terms energy: -164.783720 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -502.903562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.903562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903562 (E_RNA) where: Base-Base interactions energy: -346.212 where: short stacking energy: -133.869 Base-Backbone interact. energy: -0.385 local terms energy: -156.306128 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -448.132265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.132265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.132265 (E_RNA) where: Base-Base interactions energy: -292.354 where: short stacking energy: -131.875 Base-Backbone interact. energy: 0.946 local terms energy: -156.724195 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -443.995767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.995767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.995767 (E_RNA) where: Base-Base interactions energy: -311.904 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.304 local terms energy: -131.787906 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -246.026155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.026155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.026155 (E_RNA) where: Base-Base interactions energy: -130.918 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.706 local terms energy: -114.401774 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -266.516240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.516240 (E_RNA) where: Base-Base interactions energy: -146.184 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.432 local terms energy: -119.900339 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -20.326 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: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -177.225379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.225379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.225379 (E_RNA) where: Base-Base interactions energy: -69.333 where: short stacking energy: -51.919 Base-Backbone interact. energy: 0.906 local terms energy: -108.798161 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -249.024379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.024379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.024379 (E_RNA) where: Base-Base interactions energy: -145.857 where: short stacking energy: -85.801 Base-Backbone interact. energy: -0.318 local terms energy: -102.849505 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -597.674352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674352 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.142 local terms energy: -176.512588 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -588.006751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.006751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.006751 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.191 local terms energy: -172.831125 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -544.111900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.111900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111900 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -158.178 Base-Backbone interact. energy: -2.064 local terms energy: -163.613007 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.843 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -519.618775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.618775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.618775 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.608 local terms energy: -160.830627 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -436.580355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.580355 (E_RNA) where: Base-Base interactions energy: -291.271 where: short stacking energy: -140.937 Base-Backbone interact. energy: 0.644 local terms energy: -145.953456 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -437.460813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.460813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460813 (E_RNA) where: Base-Base interactions energy: -283.829 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.352 local terms energy: -153.279097 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -285.996770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.996770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.996770 (E_RNA) where: Base-Base interactions energy: -161.233 where: short stacking energy: -89.420 Base-Backbone interact. energy: -1.319 local terms energy: -123.444788 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -241.473803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.473803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.473803 (E_RNA) where: Base-Base interactions energy: -132.637 where: short stacking energy: -69.053 Base-Backbone interact. energy: -0.254 local terms energy: -108.582678 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -169.608659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.608659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.608659 (E_RNA) where: Base-Base interactions energy: -65.285 where: short stacking energy: -53.791 Base-Backbone interact. energy: -0.711 local terms energy: -103.611816 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -146.175134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.175134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.175134 (E_RNA) where: Base-Base interactions energy: -50.492 where: short stacking energy: -25.686 Base-Backbone interact. energy: 1.420 local terms energy: -97.102752 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: 10.169 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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -588.668860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668860 (E_RNA) where: Base-Base interactions energy: -408.534 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.080 local terms energy: -180.053932 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -584.412593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.412593 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -177.233 Base-Backbone interact. energy: -0.012 local terms energy: -181.710074 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.211 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -555.891692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891692 (E_RNA) where: Base-Base interactions energy: -372.491 where: short stacking energy: -155.563 Base-Backbone interact. energy: -1.089 local terms energy: -182.311948 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -24.954 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -509.022328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.022328 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.134 local terms energy: -145.867415 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -453.413052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.413052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.413052 (E_RNA) where: Base-Base interactions energy: -306.028 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.312 local terms energy: -147.072350 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -471.457765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.457765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.457765 (E_RNA) where: Base-Base interactions energy: -322.735 where: short stacking energy: -145.123 Base-Backbone interact. energy: -1.009 local terms energy: -147.713488 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -40.015 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -273.046536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.046536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.046536 (E_RNA) where: Base-Base interactions energy: -143.401 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.727 local terms energy: -128.918772 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -291.785255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.785255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.785255 (E_RNA) where: Base-Base interactions energy: -182.813 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.940 local terms energy: -108.032268 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -161.786369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.786369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.786369 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -60.933 Base-Backbone interact. energy: 0.559 local terms energy: -92.090551 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -224.479932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.479932 (E_RNA) where: Base-Base interactions energy: -109.689 where: short stacking energy: -74.676 Base-Backbone interact. energy: 1.212 local terms energy: -116.002645 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -12.454 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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -592.119473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.119473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119473 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.580 local terms energy: -188.084039 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -583.049958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049958 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.711 local terms energy: -186.268543 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -48.694 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -557.722900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722900 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -150.144 Base-Backbone interact. energy: -1.002 local terms energy: -177.531953 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -520.241446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241446 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -137.136 Base-Backbone interact. energy: -1.867 local terms energy: -159.565238 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -39.861 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: 58 Temperature: 1.100000 Total energy: -474.394294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.394294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.394294 (E_RNA) where: Base-Base interactions energy: -325.647 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.714 local terms energy: -148.032499 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -452.487938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.487938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487938 (E_RNA) where: Base-Base interactions energy: -299.542 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.418 local terms energy: -152.527782 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -313.760838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.760838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.760838 (E_RNA) where: Base-Base interactions energy: -201.835 where: short stacking energy: -98.079 Base-Backbone interact. energy: 0.684 local terms energy: -112.609541 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -282.532514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.532514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532514 (E_RNA) where: Base-Base interactions energy: -167.900 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.551 local terms energy: -114.082226 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -169.443516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.443516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.443516 (E_RNA) where: Base-Base interactions energy: -72.674 where: short stacking energy: -42.983 Base-Backbone interact. energy: 2.779 local terms energy: -99.548845 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -160.182293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.182293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.182293 (E_RNA) where: Base-Base interactions energy: -69.740 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.510 local terms energy: -89.932912 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -601.357065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.357065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357065 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.328 local terms energy: -184.466097 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -604.295578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.295578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.295578 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -179.875 Base-Backbone interact. energy: 0.545 local terms energy: -185.864524 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -51.792 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -543.489924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.489924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.489924 (E_RNA) where: Base-Base interactions energy: -387.589 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.933 local terms energy: -154.967266 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -524.215079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215079 (E_RNA) where: Base-Base interactions energy: -365.895 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.258 local terms energy: -158.061677 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -466.095096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.095096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.095096 (E_RNA) where: Base-Base interactions energy: -314.239 where: short stacking energy: -127.959 Base-Backbone interact. energy: -1.186 local terms energy: -150.669919 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -36.890 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -451.799809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.799809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.799809 (E_RNA) where: Base-Base interactions energy: -314.890 where: short stacking energy: -135.933 Base-Backbone interact. energy: 1.369 local terms energy: -138.279615 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -32.714 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -343.175816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.175816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.175816 (E_RNA) where: Base-Base interactions energy: -215.331 where: short stacking energy: -97.379 Base-Backbone interact. energy: 0.281 local terms energy: -128.125060 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -286.327947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.327947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.327947 (E_RNA) where: Base-Base interactions energy: -138.607 where: short stacking energy: -80.181 Base-Backbone interact. energy: -0.112 local terms energy: -147.609041 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -222.956961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.956961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.956961 (E_RNA) where: Base-Base interactions energy: -113.928 where: short stacking energy: -62.023 Base-Backbone interact. energy: 0.484 local terms energy: -109.512222 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -0.580 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -158.783704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.783704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.783704 (E_RNA) where: Base-Base interactions energy: -62.004 where: short stacking energy: -46.708 Base-Backbone interact. energy: 1.144 local terms energy: -97.923101 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: 9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -624.530703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.530703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.530703 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.045 local terms energy: -188.559505 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -55.807 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: 60 Temperature: 0.950000 Total energy: -580.839792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839792 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -172.494 Base-Backbone interact. energy: -1.229 local terms energy: -170.433421 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -29.001 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -538.475795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.475795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.475795 (E_RNA) where: Base-Base interactions energy: -363.775 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.757 local terms energy: -173.943631 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.242 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: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -518.286569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.286569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.286569 (E_RNA) where: Base-Base interactions energy: -353.767 where: short stacking energy: -147.129 Base-Backbone interact. energy: -1.974 local terms energy: -162.545912 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -449.746740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.746740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.746740 (E_RNA) where: Base-Base interactions energy: -306.419 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.756 local terms energy: -142.571071 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -27.625 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -436.099636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.099636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.099636 (E_RNA) where: Base-Base interactions energy: -296.066 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.216 local terms energy: -139.817750 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -356.623423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.623423 (E_RNA) where: Base-Base interactions energy: -225.474 where: short stacking energy: -105.413 Base-Backbone interact. energy: -1.526 local terms energy: -129.623276 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -23.732 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -279.370330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.370330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.370330 (E_RNA) where: Base-Base interactions energy: -162.258 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.675 local terms energy: -116.436738 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -226.817788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.817788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.817788 (E_RNA) where: Base-Base interactions energy: -124.418 where: short stacking energy: -60.910 Base-Backbone interact. energy: 0.351 local terms energy: -102.750283 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: 0.613 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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -150.689651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.689651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.689651 (E_RNA) where: Base-Base interactions energy: -83.788 where: short stacking energy: -57.436 Base-Backbone interact. energy: -0.656 local terms energy: -66.245901 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -618.253208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253208 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -182.639 Base-Backbone interact. energy: 0.226 local terms energy: -182.351378 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -604.913371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.913371 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -178.513 Base-Backbone interact. energy: -0.742 local terms energy: -184.642861 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -527.732913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.732913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732913 (E_RNA) where: Base-Base interactions energy: -368.932 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.435 local terms energy: -158.365741 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -516.214530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214530 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -152.867 Base-Backbone interact. energy: -1.273 local terms energy: -156.449443 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -42.479 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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -465.063818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.063818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.063818 (E_RNA) where: Base-Base interactions energy: -318.502 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.043 local terms energy: -146.519331 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -29.787 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -436.482183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.482183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.482183 (E_RNA) where: Base-Base interactions energy: -290.537 where: short stacking energy: -122.117 Base-Backbone interact. energy: 0.603 local terms energy: -146.548413 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -29.433 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -339.746538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.746538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.746538 (E_RNA) where: Base-Base interactions energy: -218.970 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.427 local terms energy: -120.348960 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -291.905220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.905220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.905220 (E_RNA) where: Base-Base interactions energy: -186.757 where: short stacking energy: -93.341 Base-Backbone interact. energy: 1.369 local terms energy: -106.517194 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -224.827044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.827044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.827044 (E_RNA) where: Base-Base interactions energy: -110.786 where: short stacking energy: -61.766 Base-Backbone interact. energy: -0.946 local terms energy: -113.095161 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -159.469551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.469551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.469551 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -56.135 Base-Backbone interact. energy: -1.370 local terms energy: -92.815697 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -611.185648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.185648 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -185.041 Base-Backbone interact. energy: -0.048 local terms energy: -184.595541 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -53.801 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -595.652791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.652791 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.971 local terms energy: -184.695150 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -27.375 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -513.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.766160 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.303 local terms energy: -162.705401 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -517.818802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.818802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.818802 (E_RNA) where: Base-Base interactions energy: -356.587 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.220 local terms energy: -161.011072 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -42.140 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -455.112242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.112242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.112242 (E_RNA) where: Base-Base interactions energy: -299.744 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.894 local terms energy: -154.473458 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -444.983139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.983139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.983139 (E_RNA) where: Base-Base interactions energy: -287.712 where: short stacking energy: -133.573 Base-Backbone interact. energy: 0.052 local terms energy: -157.322797 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -342.996903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.996903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.996903 (E_RNA) where: Base-Base interactions energy: -221.597 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.874 local terms energy: -120.526134 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -255.147701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.147701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.147701 (E_RNA) where: Base-Base interactions energy: -135.590 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.926 local terms energy: -118.631776 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -15.396 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -222.068530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.068530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.068530 (E_RNA) where: Base-Base interactions energy: -107.484 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.970 local terms energy: -113.614275 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -233.160485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.160485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.160485 (E_RNA) where: Base-Base interactions energy: -134.241 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.426 local terms energy: -98.493794 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -5.521 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: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -605.509796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509796 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.421 local terms energy: -184.015889 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -50.779 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: 63 Temperature: 0.950000 Total energy: -595.020357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.020357 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.510 local terms energy: -173.691356 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -523.138453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.138453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138453 (E_RNA) where: Base-Base interactions energy: -353.887 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.520 local terms energy: -168.731167 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -542.343717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.343717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343717 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -150.096 Base-Backbone interact. energy: -1.066 local terms energy: -155.228315 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -438.540695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.540695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.540695 (E_RNA) where: Base-Base interactions energy: -308.220 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.357 local terms energy: -129.964273 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -442.996251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996251 (E_RNA) where: Base-Base interactions energy: -283.962 where: short stacking energy: -130.119 Base-Backbone interact. energy: -0.413 local terms energy: -158.621012 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -375.246132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.246132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.246132 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -121.965 Base-Backbone interact. energy: -0.324 local terms energy: -122.245772 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -20.693 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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -250.836234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.836234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.836234 (E_RNA) where: Base-Base interactions energy: -117.097 where: short stacking energy: -76.101 Base-Backbone interact. energy: -0.795 local terms energy: -132.944911 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -239.895539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.895539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.895539 (E_RNA) where: Base-Base interactions energy: -142.925 where: short stacking energy: -76.062 Base-Backbone interact. energy: -0.643 local terms energy: -96.328296 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -206.918313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.918313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.918313 (E_RNA) where: Base-Base interactions energy: -109.500 where: short stacking energy: -54.354 Base-Backbone interact. energy: 0.936 local terms energy: -98.354674 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -604.901748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901748 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.202 local terms energy: -183.453224 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -590.277154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.277154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277154 (E_RNA) where: Base-Base interactions energy: -405.088 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.026 local terms energy: -185.162900 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -553.593829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593829 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.635 local terms energy: -181.801319 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.707 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -516.634865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.634865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634865 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.197 local terms energy: -145.843825 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.665 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -482.033426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.033426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033426 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -131.377 Base-Backbone interact. energy: -0.227 local terms energy: -153.520094 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -455.330659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.330659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330659 (E_RNA) where: Base-Base interactions energy: -298.233 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.921 local terms energy: -156.176146 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -369.532415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.532415 (E_RNA) where: Base-Base interactions energy: -232.713 where: short stacking energy: -106.358 Base-Backbone interact. energy: 1.049 local terms energy: -137.868040 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -240.672794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.672794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.672794 (E_RNA) where: Base-Base interactions energy: -119.336 where: short stacking energy: -66.607 Base-Backbone interact. energy: -1.512 local terms energy: -119.824628 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -13.366 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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -274.696720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.696720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.696720 (E_RNA) where: Base-Base interactions energy: -167.686 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.506 local terms energy: -106.504713 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -161.061216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.061216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.061216 (E_RNA) where: Base-Base interactions energy: -77.155 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.240 local terms energy: -83.666279 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: 4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -598.990662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990662 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -181.622 Base-Backbone interact. energy: -0.003 local terms energy: -177.643003 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -53.734 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: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -592.838477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.838477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838477 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -176.965 Base-Backbone interact. energy: -0.247 local terms energy: -172.875330 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -542.175586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.175586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175586 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.289 local terms energy: -173.552276 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.834 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -518.553731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.553731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.553731 (E_RNA) where: Base-Base interactions energy: -348.981 where: short stacking energy: -150.129 Base-Backbone interact. energy: 2.577 local terms energy: -172.149939 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -497.571906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.571906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.571906 (E_RNA) where: Base-Base interactions energy: -351.771 where: short stacking energy: -142.750 Base-Backbone interact. energy: 0.057 local terms energy: -145.858304 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.127 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: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -454.770946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.770946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.770946 (E_RNA) where: Base-Base interactions energy: -295.676 where: short stacking energy: -130.652 Base-Backbone interact. energy: 0.523 local terms energy: -159.618297 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -343.026375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.026375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.026375 (E_RNA) where: Base-Base interactions energy: -213.255 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.692 local terms energy: -129.079544 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -16.199 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: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -284.068375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.068375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.068375 (E_RNA) where: Base-Base interactions energy: -175.028 where: short stacking energy: -89.489 Base-Backbone interact. energy: 0.101 local terms energy: -109.142178 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -283.136884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.136884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.136884 (E_RNA) where: Base-Base interactions energy: -175.687 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.579 local terms energy: -106.870016 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -150.300927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.300927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.300927 (E_RNA) where: Base-Base interactions energy: -63.245 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.659 local terms energy: -86.397344 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: 5.931 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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -618.885974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.885974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.885974 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -183.977 Base-Backbone interact. energy: -0.125 local terms energy: -183.977585 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -600.292799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292799 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -175.939 Base-Backbone interact. energy: 0.433 local terms energy: -168.459214 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -24.056 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: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -529.289831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.289831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.289831 (E_RNA) where: Base-Base interactions energy: -358.022 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.794 local terms energy: -170.473882 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -48.530 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -514.562493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.562493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.562493 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.169 local terms energy: -153.763804 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -455.165616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.165616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.165616 (E_RNA) where: Base-Base interactions energy: -303.861 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.108 local terms energy: -151.196804 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -34.933 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -490.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966282 (E_RNA) where: Base-Base interactions energy: -341.944 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.499 local terms energy: -148.524017 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -350.800163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.800163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.800163 (E_RNA) where: Base-Base interactions energy: -217.928 where: short stacking energy: -104.345 Base-Backbone interact. energy: -1.022 local terms energy: -131.849848 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -288.056387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.056387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.056387 (E_RNA) where: Base-Base interactions energy: -165.221 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.867 local terms energy: -121.968145 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -296.388706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.388706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.388706 (E_RNA) where: Base-Base interactions energy: -175.830 where: short stacking energy: -77.987 Base-Backbone interact. energy: 0.273 local terms energy: -120.832419 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -151.969815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.969815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.969815 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -28.437 Base-Backbone interact. energy: -1.361 local terms energy: -105.503159 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -613.130396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.130396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.130396 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -189.310 Base-Backbone interact. energy: -0.811 local terms energy: -188.146377 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -29.025 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: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -605.618754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618754 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -169.094 Base-Backbone interact. energy: -1.084 local terms energy: -185.315888 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -46.103 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: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -518.987552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.987552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.987552 (E_RNA) where: Base-Base interactions energy: -348.171 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.946 local terms energy: -169.871078 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -46.180 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -511.299338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.299338 (E_RNA) where: Base-Base interactions energy: -352.703 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.192 local terms energy: -158.404556 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -40.929 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -455.821258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.821258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.821258 (E_RNA) where: Base-Base interactions energy: -299.426 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.998 local terms energy: -155.397480 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -468.536371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.536371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.536371 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -127.893 Base-Backbone interact. energy: -2.105 local terms energy: -135.084328 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -337.308747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.308747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.308747 (E_RNA) where: Base-Base interactions energy: -216.268 where: short stacking energy: -88.243 Base-Backbone interact. energy: -0.182 local terms energy: -120.858366 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -341.441162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.441162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.441162 (E_RNA) where: Base-Base interactions energy: -212.605 where: short stacking energy: -107.510 Base-Backbone interact. energy: -0.183 local terms energy: -128.653431 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -276.900363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.900363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.900363 (E_RNA) where: Base-Base interactions energy: -161.966 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.088 local terms energy: -114.845745 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -162.457296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.457296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.457296 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -32.041 Base-Backbone interact. energy: -0.660 local terms energy: -101.283702 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: 7.372 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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -603.155856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.155856 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -176.276 Base-Backbone interact. energy: 0.451 local terms energy: -176.927562 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -598.401088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.401088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401088 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.494 local terms energy: -176.325284 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -540.769100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.769100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.769100 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.263 local terms energy: -160.503604 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -526.537256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.537256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.537256 (E_RNA) where: Base-Base interactions energy: -359.289 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.516 local terms energy: -166.731733 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -26.743 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -485.658222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.658222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.658222 (E_RNA) where: Base-Base interactions energy: -335.052 where: short stacking energy: -151.317 Base-Backbone interact. energy: -1.191 local terms energy: -149.414575 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -468.690604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.690604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.690604 (E_RNA) where: Base-Base interactions energy: -309.829 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.230 local terms energy: -158.630929 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -365.705605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.705605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.705605 (E_RNA) where: Base-Base interactions energy: -237.113 where: short stacking energy: -103.842 Base-Backbone interact. energy: -1.924 local terms energy: -126.668589 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -316.396144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.396144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.396144 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.633 local terms energy: -112.245006 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -275.858281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.858281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.858281 (E_RNA) where: Base-Base interactions energy: -167.630 where: short stacking energy: -88.281 Base-Backbone interact. energy: -0.316 local terms energy: -107.911855 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -19.321 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -188.140990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.140990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.140990 (E_RNA) where: Base-Base interactions energy: -74.708 where: short stacking energy: -58.724 Base-Backbone interact. energy: -0.687 local terms energy: -112.745463 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -8.946 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: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -619.720883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.720883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720883 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -189.926 Base-Backbone interact. energy: -0.860 local terms energy: -185.430569 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -27.065 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -609.461291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.461291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.461291 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -181.569 Base-Backbone interact. energy: -1.847 local terms energy: -185.230137 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -29.132 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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -541.930479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.930479 (E_RNA) where: Base-Base interactions energy: -366.329 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.569 local terms energy: -175.032800 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -508.677052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.677052 (E_RNA) where: Base-Base interactions energy: -352.548 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.697 local terms energy: -155.432527 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -484.704516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.704516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.704516 (E_RNA) where: Base-Base interactions energy: -320.939 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.594 local terms energy: -163.171943 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -449.148051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.148051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.148051 (E_RNA) where: Base-Base interactions energy: -300.593 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.657 local terms energy: -147.898260 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.795 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -391.643575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.643575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.643575 (E_RNA) where: Base-Base interactions energy: -267.572 where: short stacking energy: -127.595 Base-Backbone interact. energy: 2.108 local terms energy: -126.179248 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -23.454 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -328.353807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.353807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.353807 (E_RNA) where: Base-Base interactions energy: -218.195 where: short stacking energy: -87.876 Base-Backbone interact. energy: 0.421 local terms energy: -110.580714 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -247.432371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.432371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.432371 (E_RNA) where: Base-Base interactions energy: -138.080 where: short stacking energy: -74.248 Base-Backbone interact. energy: 0.757 local terms energy: -110.109546 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -148.784503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.784503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.784503 (E_RNA) where: Base-Base interactions energy: -59.702 where: short stacking energy: -35.700 Base-Backbone interact. energy: 2.067 local terms energy: -91.149476 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -615.235965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.235965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.235965 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -190.879 Base-Backbone interact. energy: -0.271 local terms energy: -175.847642 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -55.884 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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -593.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598268 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.025 local terms energy: -179.285193 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -545.886442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886442 (E_RNA) where: Base-Base interactions energy: -369.299 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.561 local terms energy: -176.027392 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.120 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -493.889371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.889371 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.671 local terms energy: -160.244261 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -461.258297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.258297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.258297 (E_RNA) where: Base-Base interactions energy: -314.781 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.852 local terms energy: -145.625795 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -506.857242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.857242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857242 (E_RNA) where: Base-Base interactions energy: -346.756 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.448 local terms energy: -159.653179 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -395.479839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.479839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.479839 (E_RNA) where: Base-Base interactions energy: -264.358 where: short stacking energy: -118.275 Base-Backbone interact. energy: -1.137 local terms energy: -129.985102 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -25.876 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -313.589406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.589406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.589406 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -92.448 Base-Backbone interact. energy: -0.637 local terms energy: -109.826183 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -236.249317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.249317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.249317 (E_RNA) where: Base-Base interactions energy: -134.693 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.457 local terms energy: -101.099574 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -9.222 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -159.616945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.616945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.616945 (E_RNA) where: Base-Base interactions energy: -69.604 where: short stacking energy: -36.304 Base-Backbone interact. energy: -0.727 local terms energy: -89.285254 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -597.750645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750645 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.273 local terms energy: -179.680152 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -27.225 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: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -595.987968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987968 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -169.222 Base-Backbone interact. energy: 0.137 local terms energy: -174.098530 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -557.684777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.684777 (E_RNA) where: Base-Base interactions energy: -390.807 where: short stacking energy: -159.622 Base-Backbone interact. energy: -1.377 local terms energy: -165.501650 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -21.617 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -497.596444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.596444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.596444 (E_RNA) where: Base-Base interactions energy: -326.585 where: short stacking energy: -143.261 Base-Backbone interact. energy: 0.394 local terms energy: -171.405739 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -497.185598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.185598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.185598 (E_RNA) where: Base-Base interactions energy: -335.937 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.125 local terms energy: -161.123568 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -43.259 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -453.902238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.902238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.902238 (E_RNA) where: Base-Base interactions energy: -308.911 where: short stacking energy: -130.953 Base-Backbone interact. energy: 2.335 local terms energy: -147.325826 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -16.856 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -388.651629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.651629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.651629 (E_RNA) where: Base-Base interactions energy: -256.959 where: short stacking energy: -115.104 Base-Backbone interact. energy: 0.009 local terms energy: -131.701697 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -313.254905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.254905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.254905 (E_RNA) where: Base-Base interactions energy: -218.958 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.570 local terms energy: -93.726429 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -245.335611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.335611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.335611 (E_RNA) where: Base-Base interactions energy: -127.909 where: short stacking energy: -64.184 Base-Backbone interact. energy: -0.347 local terms energy: -117.079527 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -9.527 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: 71 Temperature: 1.350000 Total energy: -151.904767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.904767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.904767 (E_RNA) where: Base-Base interactions energy: -52.962 where: short stacking energy: -51.360 Base-Backbone interact. energy: -1.020 local terms energy: -97.922745 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -609.985501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.985501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.985501 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -179.638 Base-Backbone interact. energy: -1.057 local terms energy: -176.896872 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -52.372 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -609.599505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.599505 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.442 local terms energy: -182.994776 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -538.640091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.640091 (E_RNA) where: Base-Base interactions energy: -382.388 where: short stacking energy: -152.226 Base-Backbone interact. energy: -1.061 local terms energy: -155.191265 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -465.552739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.552739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.552739 (E_RNA) where: Base-Base interactions energy: -319.217 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.252 local terms energy: -146.084316 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -466.518428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.518428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.518428 (E_RNA) where: Base-Base interactions energy: -315.081 where: short stacking energy: -124.817 Base-Backbone interact. energy: 0.679 local terms energy: -152.116578 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -452.938675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.938675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.938675 (E_RNA) where: Base-Base interactions energy: -308.003 where: short stacking energy: -122.795 Base-Backbone interact. energy: -1.085 local terms energy: -143.850357 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -26.834 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -419.287028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.287028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.287028 (E_RNA) where: Base-Base interactions energy: -275.152 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.302 local terms energy: -143.832884 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -35.351 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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -314.791261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.791261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.791261 (E_RNA) where: Base-Base interactions energy: -206.889 where: short stacking energy: -93.198 Base-Backbone interact. energy: -0.993 local terms energy: -106.909316 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -250.837913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.837913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.837913 (E_RNA) where: Base-Base interactions energy: -155.146 where: short stacking energy: -58.876 Base-Backbone interact. energy: 0.437 local terms energy: -96.128682 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -0.746 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -164.038966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.038966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.038966 (E_RNA) where: Base-Base interactions energy: -71.543 where: short stacking energy: -49.348 Base-Backbone interact. energy: -0.612 local terms energy: -91.883488 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -603.105979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.105979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105979 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.002 local terms energy: -175.561160 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -29.115 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -595.054966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054966 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.023 local terms energy: -178.951491 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -53.423 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -553.320062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320062 (E_RNA) where: Base-Base interactions energy: -379.300 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.564 local terms energy: -173.455534 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -44.896 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -515.836886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.836886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.836886 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -147.435 Base-Backbone interact. energy: -1.365 local terms energy: -155.565452 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -472.347603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.347603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.347603 (E_RNA) where: Base-Base interactions energy: -314.128 where: short stacking energy: -145.501 Base-Backbone interact. energy: -0.070 local terms energy: -158.149877 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -439.793021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.793021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.793021 (E_RNA) where: Base-Base interactions energy: -292.246 where: short stacking energy: -120.585 Base-Backbone interact. energy: -0.367 local terms energy: -147.179346 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -413.197882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.197882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197882 (E_RNA) where: Base-Base interactions energy: -279.783 where: short stacking energy: -126.665 Base-Backbone interact. energy: 0.408 local terms energy: -133.821941 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -256.820371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.820371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.820371 (E_RNA) where: Base-Base interactions energy: -138.375 where: short stacking energy: -69.296 Base-Backbone interact. energy: -0.346 local terms energy: -118.098942 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -316.193972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.193972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.193972 (E_RNA) where: Base-Base interactions energy: -192.746 where: short stacking energy: -82.564 Base-Backbone interact. energy: 0.297 local terms energy: -123.744488 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -182.345696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.345696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.345696 (E_RNA) where: Base-Base interactions energy: -58.987 where: short stacking energy: -51.335 Base-Backbone interact. energy: -0.270 local terms energy: -123.088605 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -594.788686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788686 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -163.890 Base-Backbone interact. energy: 1.084 local terms energy: -177.824368 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -25.245 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -590.159576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159576 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -169.809 Base-Backbone interact. energy: 0.430 local terms energy: -180.943766 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -45.599 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -541.660573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660573 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -140.374 Base-Backbone interact. energy: -1.204 local terms energy: -151.931871 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -506.009930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.009930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.009930 (E_RNA) where: Base-Base interactions energy: -354.013 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.751 local terms energy: -151.246279 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -42.328 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -486.838090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.838090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.838090 (E_RNA) where: Base-Base interactions energy: -315.262 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.381 local terms energy: -171.195404 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -452.671303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.671303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.671303 (E_RNA) where: Base-Base interactions energy: -306.156 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.515 local terms energy: -146.001066 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -423.214970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.214970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.214970 (E_RNA) where: Base-Base interactions energy: -278.929 where: short stacking energy: -121.669 Base-Backbone interact. energy: -0.940 local terms energy: -143.346008 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -33.680 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: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -254.491120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.491120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.491120 (E_RNA) where: Base-Base interactions energy: -145.592 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.950 local terms energy: -107.949831 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -7.826 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -337.328643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.328643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.328643 (E_RNA) where: Base-Base interactions energy: -210.166 where: short stacking energy: -85.889 Base-Backbone interact. energy: 1.142 local terms energy: -128.305276 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -154.432544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.432544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.432544 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -45.723 Base-Backbone interact. energy: 0.532 local terms energy: -84.251187 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: 6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -607.867737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.867737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.867737 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -181.252 Base-Backbone interact. energy: -0.289 local terms energy: -184.460410 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -596.290962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290962 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.418 local terms energy: -179.211194 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -539.180350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.180350 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.263 local terms energy: -170.698677 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -46.131 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: 75 Temperature: 1.050000 Total energy: -496.467227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.467227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.467227 (E_RNA) where: Base-Base interactions energy: -347.628 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.449 local terms energy: -148.390588 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -500.301677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.301677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.301677 (E_RNA) where: Base-Base interactions energy: -338.999 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.144 local terms energy: -161.158915 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -466.645079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.645079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.645079 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -129.358 Base-Backbone interact. energy: -0.946 local terms energy: -146.995585 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -449.759633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.759633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.759633 (E_RNA) where: Base-Base interactions energy: -303.352 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.538 local terms energy: -145.869044 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -325.734031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.734031 (E_RNA) where: Base-Base interactions energy: -208.323 where: short stacking energy: -98.398 Base-Backbone interact. energy: -0.454 local terms energy: -116.957051 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -16.561 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -253.537675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.537675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.537675 (E_RNA) where: Base-Base interactions energy: -147.097 where: short stacking energy: -73.210 Base-Backbone interact. energy: -1.302 local terms energy: -105.138277 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -6.508 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: 75 Temperature: 1.350000 Total energy: -167.082083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.082083 (E_RNA) where: Base-Base interactions energy: -71.205 where: short stacking energy: -66.877 Base-Backbone interact. energy: 2.066 local terms energy: -97.943426 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -20.164 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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -614.670148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.670148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.670148 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.839 local terms energy: -182.589557 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.807 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: 76 Temperature: 0.950000 Total energy: -596.367799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367799 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.106 local terms energy: -184.534215 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -493.129176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.129176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.129176 (E_RNA) where: Base-Base interactions energy: -339.389 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.071 local terms energy: -153.669130 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -531.374942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.374942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.374942 (E_RNA) where: Base-Base interactions energy: -381.701 where: short stacking energy: -178.089 Base-Backbone interact. energy: 0.758 local terms energy: -150.432348 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -458.177848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.177848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.177848 (E_RNA) where: Base-Base interactions energy: -283.893 where: short stacking energy: -115.289 Base-Backbone interact. energy: -1.471 local terms energy: -172.814127 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -456.021676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.021676 (E_RNA) where: Base-Base interactions energy: -305.953 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.080 local terms energy: -149.988413 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -470.845663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.845663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.845663 (E_RNA) where: Base-Base interactions energy: -315.150 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.868 local terms energy: -154.827981 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -336.998026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.998026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.998026 (E_RNA) where: Base-Base interactions energy: -212.127 where: short stacking energy: -93.291 Base-Backbone interact. energy: -1.293 local terms energy: -123.577952 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -252.510037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.510037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.510037 (E_RNA) where: Base-Base interactions energy: -139.640 where: short stacking energy: -84.005 Base-Backbone interact. energy: 0.496 local terms energy: -113.366526 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -19.319 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -157.655741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.655741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.655741 (E_RNA) where: Base-Base interactions energy: -56.243 where: short stacking energy: -49.521 Base-Backbone interact. energy: -1.290 local terms energy: -100.122939 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -598.752018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752018 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -166.186 Base-Backbone interact. energy: 1.258 local terms energy: -174.421915 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -605.788069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.788069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788069 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.146 local terms energy: -179.186968 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -526.750829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.750829 (E_RNA) where: Base-Base interactions energy: -369.379 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.384 local terms energy: -156.987150 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -529.957480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.957480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957480 (E_RNA) where: Base-Base interactions energy: -357.401 where: short stacking energy: -165.909 Base-Backbone interact. energy: -1.494 local terms energy: -171.062530 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.970 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: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -463.123786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.123786 (E_RNA) where: Base-Base interactions energy: -305.852 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.143 local terms energy: -157.129000 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -477.861148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.861148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.861148 (E_RNA) where: Base-Base interactions energy: -322.400 where: short stacking energy: -136.150 Base-Backbone interact. energy: 0.322 local terms energy: -155.782909 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -30.834 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -436.539128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.539128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.539128 (E_RNA) where: Base-Base interactions energy: -283.846 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.585 local terms energy: -152.108871 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -31.856 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -350.150667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.150667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.150667 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -107.482 Base-Backbone interact. energy: 0.151 local terms energy: -114.271764 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -247.546450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.546450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.546450 (E_RNA) where: Base-Base interactions energy: -135.012 where: short stacking energy: -72.172 Base-Backbone interact. energy: -0.718 local terms energy: -111.816173 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -197.866885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.866885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.866885 (E_RNA) where: Base-Base interactions energy: -103.087 where: short stacking energy: -62.791 Base-Backbone interact. energy: -0.858 local terms energy: -93.921605 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -610.274262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.274262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.274262 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.194 local terms energy: -190.177767 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -604.351940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351940 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -180.511 Base-Backbone interact. energy: -0.008 local terms energy: -174.244190 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -542.531928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531928 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -162.808 Base-Backbone interact. energy: 0.590 local terms energy: -174.731506 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -46.844 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -498.351414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.351414 (E_RNA) where: Base-Base interactions energy: -333.878 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.336 local terms energy: -164.137054 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.148 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -480.487997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.487997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.487997 (E_RNA) where: Base-Base interactions energy: -322.198 where: short stacking energy: -138.689 Base-Backbone interact. energy: -0.136 local terms energy: -158.153566 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -448.539609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.539609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.539609 (E_RNA) where: Base-Base interactions energy: -304.470 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.243 local terms energy: -143.826438 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -436.300115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.300115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.300115 (E_RNA) where: Base-Base interactions energy: -288.674 where: short stacking energy: -117.061 Base-Backbone interact. energy: -2.232 local terms energy: -145.394222 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -32.672 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -345.397258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.397258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.397258 (E_RNA) where: Base-Base interactions energy: -232.567 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.418 local terms energy: -112.412235 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -258.463219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.463219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.463219 (E_RNA) where: Base-Base interactions energy: -155.917 where: short stacking energy: -68.652 Base-Backbone interact. energy: -0.218 local terms energy: -102.328744 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -145.984082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.984082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.984082 (E_RNA) where: Base-Base interactions energy: -52.960 where: short stacking energy: -45.867 Base-Backbone interact. energy: 3.737 local terms energy: -96.761503 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: 10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.220624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.220624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.220624 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -175.622 Base-Backbone interact. energy: -1.197 local terms energy: -185.096342 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -595.889189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889189 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.336 local terms energy: -168.973104 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -46.838 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -537.684591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.684591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.684591 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -161.925 Base-Backbone interact. energy: 3.372 local terms energy: -170.976474 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.937 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: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -489.031825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.031825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.031825 (E_RNA) where: Base-Base interactions energy: -331.323 where: short stacking energy: -133.684 Base-Backbone interact. energy: 0.529 local terms energy: -158.237682 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -500.645583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.645583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.645583 (E_RNA) where: Base-Base interactions energy: -336.903 where: short stacking energy: -142.450 Base-Backbone interact. energy: 0.391 local terms energy: -164.133610 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -447.337446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.337446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337446 (E_RNA) where: Base-Base interactions energy: -304.597 where: short stacking energy: -137.266 Base-Backbone interact. energy: -1.181 local terms energy: -141.559060 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -425.917102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.917102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.917102 (E_RNA) where: Base-Base interactions energy: -290.136 where: short stacking energy: -130.788 Base-Backbone interact. energy: 1.008 local terms energy: -136.789596 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -339.765419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.765419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.765419 (E_RNA) where: Base-Base interactions energy: -226.530 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.603 local terms energy: -112.632537 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -284.025070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.025070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.025070 (E_RNA) where: Base-Base interactions energy: -172.375 where: short stacking energy: -76.169 Base-Backbone interact. energy: -0.501 local terms energy: -111.149989 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -161.155499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.155499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.155499 (E_RNA) where: Base-Base interactions energy: -65.087 where: short stacking energy: -34.539 Base-Backbone interact. energy: -0.788 local terms energy: -95.280497 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: 1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.112372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.112372 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.607 local terms energy: -167.146712 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -48.378 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -585.460807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.460807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460807 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.886 local terms energy: -163.347954 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -537.841411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.841411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841411 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.714 local terms energy: -168.342671 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.187 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -534.928698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.928698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.928698 (E_RNA) where: Base-Base interactions energy: -377.662 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.083 local terms energy: -157.183725 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -41.311 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -498.691986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.691986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.691986 (E_RNA) where: Base-Base interactions energy: -337.553 where: short stacking energy: -142.072 Base-Backbone interact. energy: 0.545 local terms energy: -161.683933 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -454.681641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.681641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.681641 (E_RNA) where: Base-Base interactions energy: -296.351 where: short stacking energy: -122.767 Base-Backbone interact. energy: 0.009 local terms energy: -158.340239 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -433.933702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.933702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.933702 (E_RNA) where: Base-Base interactions energy: -290.831 where: short stacking energy: -128.198 Base-Backbone interact. energy: -0.226 local terms energy: -142.877182 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -368.884467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.884467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.884467 (E_RNA) where: Base-Base interactions energy: -235.128 where: short stacking energy: -108.592 Base-Backbone interact. energy: 2.988 local terms energy: -136.744593 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -22.618 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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -312.132657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.132657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.132657 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -98.896 Base-Backbone interact. energy: 0.210 local terms energy: -111.990819 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -21.245 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -150.131295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.131295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.131295 (E_RNA) where: Base-Base interactions energy: -55.025 where: short stacking energy: -53.989 Base-Backbone interact. energy: -0.545 local terms energy: -94.560598 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -600.470311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470311 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.787 local terms energy: -176.553230 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -48.270 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: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -595.368553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368553 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.158 local terms energy: -184.865698 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -550.051961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.051961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051961 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -168.465 Base-Backbone interact. energy: 0.123 local terms energy: -170.029969 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -532.679184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.679184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679184 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.460 local terms energy: -164.188563 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -40.676 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: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -500.868915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.868915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868915 (E_RNA) where: Base-Base interactions energy: -343.292 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.628 local terms energy: -156.949205 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.116 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -435.653352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.653352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.653352 (E_RNA) where: Base-Base interactions energy: -293.978 where: short stacking energy: -128.944 Base-Backbone interact. energy: 1.495 local terms energy: -143.170321 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -424.578069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.578069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.578069 (E_RNA) where: Base-Base interactions energy: -284.741 where: short stacking energy: -123.892 Base-Backbone interact. energy: -1.527 local terms energy: -138.310004 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -325.082445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.082445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.082445 (E_RNA) where: Base-Base interactions energy: -214.593 where: short stacking energy: -95.939 Base-Backbone interact. energy: -1.040 local terms energy: -109.450019 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -291.302842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.302842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.302842 (E_RNA) where: Base-Base interactions energy: -181.734 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.500 local terms energy: -109.068982 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -9.481 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -155.733511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.733511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.733511 (E_RNA) where: Base-Base interactions energy: -62.568 where: short stacking energy: -57.767 Base-Backbone interact. energy: -0.551 local terms energy: -92.615187 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -1.765 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -602.117221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.117221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.117221 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -179.946 Base-Backbone interact. energy: -0.460 local terms energy: -182.295772 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -592.565421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.565421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565421 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.245 local terms energy: -180.846454 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -546.349179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.349179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.349179 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -148.307 Base-Backbone interact. energy: -1.352 local terms energy: -158.408333 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -530.123452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.123452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.123452 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.701 local terms energy: -163.075064 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -491.756791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.756791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.756791 (E_RNA) where: Base-Base interactions energy: -333.603 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.428 local terms energy: -157.725340 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -37.402 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -446.589005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.589005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.589005 (E_RNA) where: Base-Base interactions energy: -301.124 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.036 local terms energy: -145.428968 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -438.090752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.090752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.090752 (E_RNA) where: Base-Base interactions energy: -288.414 where: short stacking energy: -118.689 Base-Backbone interact. energy: 0.070 local terms energy: -149.746891 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -342.749328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.749328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.749328 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -100.097 Base-Backbone interact. energy: -1.303 local terms energy: -121.614057 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.866 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: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -349.101251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.101251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.101251 (E_RNA) where: Base-Base interactions energy: -222.394 where: short stacking energy: -105.460 Base-Backbone interact. energy: 1.037 local terms energy: -127.744501 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -22.997 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: 82 Temperature: 1.350000 Total energy: -245.584119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.584119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.584119 (E_RNA) where: Base-Base interactions energy: -147.564 where: short stacking energy: -72.269 Base-Backbone interact. energy: -1.017 local terms energy: -97.003013 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.800241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.800241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.800241 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -186.285 Base-Backbone interact. energy: -0.707 local terms energy: -182.458519 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -31.417 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -594.634659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.634659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634659 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -171.015 Base-Backbone interact. energy: 0.277 local terms energy: -182.615220 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -534.381007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381007 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -150.484 Base-Backbone interact. energy: 2.336 local terms energy: -159.317192 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -520.420438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.420438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.420438 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.769 local terms energy: -154.860939 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -38.811 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: 83 Temperature: 1.100000 Total energy: -449.044662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.044662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.044662 (E_RNA) where: Base-Base interactions energy: -304.620 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.187 local terms energy: -144.237864 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -27.290 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -452.805752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.805752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.805752 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.400 local terms energy: -150.676555 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -439.317000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.317000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.317000 (E_RNA) where: Base-Base interactions energy: -299.956 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.886 local terms energy: -138.475106 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -13.360 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -367.526649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.526649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.526649 (E_RNA) where: Base-Base interactions energy: -245.450 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.687 local terms energy: -121.389444 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -324.576846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.576846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.576846 (E_RNA) where: Base-Base interactions energy: -210.739 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.560 local terms energy: -113.277284 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -10.350 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -280.621329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.621329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.621329 (E_RNA) where: Base-Base interactions energy: -171.036 where: short stacking energy: -79.069 Base-Backbone interact. energy: 3.371 local terms energy: -112.956055 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -13.342 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: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -608.407440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.407440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407440 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.114 local terms energy: -190.020761 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -28.556 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -589.631135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.631135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631135 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -165.906 Base-Backbone interact. energy: -2.034 local terms energy: -175.354156 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -546.566371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.566371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566371 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -146.627 Base-Backbone interact. energy: -1.030 local terms energy: -174.054077 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -516.583157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.583157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.583157 (E_RNA) where: Base-Base interactions energy: -358.497 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.532 local terms energy: -157.553874 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -488.173323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.173323 (E_RNA) where: Base-Base interactions energy: -327.656 where: short stacking energy: -133.112 Base-Backbone interact. energy: 2.790 local terms energy: -163.307876 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -451.734948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.734948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.734948 (E_RNA) where: Base-Base interactions energy: -287.169 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.182 local terms energy: -164.384791 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -34.026 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -427.545740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.545740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.545740 (E_RNA) where: Base-Base interactions energy: -283.923 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.632 local terms energy: -142.990180 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -346.660542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.660542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.660542 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -95.788 Base-Backbone interact. energy: -0.599 local terms energy: -137.997790 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -324.299114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.299114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.299114 (E_RNA) where: Base-Base interactions energy: -206.611 where: short stacking energy: -90.955 Base-Backbone interact. energy: 0.931 local terms energy: -118.619664 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.015 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -282.127481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.127481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.127481 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -69.842 Base-Backbone interact. energy: -1.360 local terms energy: -114.391816 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -613.553256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.553256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.553256 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -188.124 Base-Backbone interact. energy: -0.864 local terms energy: -187.974821 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -27.501 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: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -598.529460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529460 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.289 local terms energy: -173.335184 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -25.743 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -547.611982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611982 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.538 local terms energy: -181.285438 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -521.049047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.049047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049047 (E_RNA) where: Base-Base interactions energy: -363.268 where: short stacking energy: -140.093 Base-Backbone interact. energy: 0.624 local terms energy: -158.404426 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -41.805 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -512.142878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.142878 (E_RNA) where: Base-Base interactions energy: -352.086 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.278 local terms energy: -159.778511 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -439.555265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.555265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.555265 (E_RNA) where: Base-Base interactions energy: -302.229 where: short stacking energy: -128.406 Base-Backbone interact. energy: 0.173 local terms energy: -137.499541 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -435.153574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.153574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.153574 (E_RNA) where: Base-Base interactions energy: -281.496 where: short stacking energy: -126.800 Base-Backbone interact. energy: -0.212 local terms energy: -153.445863 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -353.324040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.324040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.324040 (E_RNA) where: Base-Base interactions energy: -225.516 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.650 local terms energy: -127.158231 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -325.939842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.939842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.939842 (E_RNA) where: Base-Base interactions energy: -215.683 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.167 local terms energy: -110.089915 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -14.861 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: 85 Temperature: 1.350000 Total energy: -303.810107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.810107 (E_RNA) where: Base-Base interactions energy: -187.171 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.512 local terms energy: -116.127118 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -604.171658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171658 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.195 local terms energy: -176.103773 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -601.481146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.481146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481146 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.879 local terms energy: -190.336103 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -25.632 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -532.365013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.365013 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.102 local terms energy: -167.974811 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -528.015019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.015019 (E_RNA) where: Base-Base interactions energy: -366.253 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.481 local terms energy: -161.281685 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -41.754 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -525.932302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.932302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.932302 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -156.530 Base-Backbone interact. energy: -1.620 local terms energy: -156.456472 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -452.874510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.874510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.874510 (E_RNA) where: Base-Base interactions energy: -305.319 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.035 local terms energy: -147.520701 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -22.441 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: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -424.177797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.177797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.177797 (E_RNA) where: Base-Base interactions energy: -287.011 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.353 local terms energy: -136.813774 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -340.138657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.138657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.138657 (E_RNA) where: Base-Base interactions energy: -217.357 where: short stacking energy: -106.607 Base-Backbone interact. energy: 1.291 local terms energy: -124.072286 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -331.726731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.726731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.726731 (E_RNA) where: Base-Base interactions energy: -216.712 where: short stacking energy: -93.593 Base-Backbone interact. energy: -1.049 local terms energy: -113.965537 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -338.166340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.166340 (E_RNA) where: Base-Base interactions energy: -207.859 where: short stacking energy: -86.083 Base-Backbone interact. energy: -0.854 local terms energy: -129.453500 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -21.114 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: 87 Temperature: 0.900000 Total energy: -613.661860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.661860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.661860 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.313 local terms energy: -177.191009 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -50.800 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -594.170912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170912 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.355 local terms energy: -165.248175 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.307 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: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -513.845775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.845775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.845775 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.039 local terms energy: -161.329304 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -524.723074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.723074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.723074 (E_RNA) where: Base-Base interactions energy: -364.011 where: short stacking energy: -151.856 Base-Backbone interact. energy: -1.535 local terms energy: -159.177221 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -513.352033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.352033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.352033 (E_RNA) where: Base-Base interactions energy: -360.849 where: short stacking energy: -150.010 Base-Backbone interact. energy: 0.896 local terms energy: -153.399045 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -39.375 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -452.853986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.853986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.853986 (E_RNA) where: Base-Base interactions energy: -309.903 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.263 local terms energy: -142.687864 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -29.658 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: 87 Temperature: 1.200000 Total energy: -442.091145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.091145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.091145 (E_RNA) where: Base-Base interactions energy: -292.235 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.140 local terms energy: -149.716097 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -30.305 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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -316.263678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.263678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.263678 (E_RNA) where: Base-Base interactions energy: -202.828 where: short stacking energy: -87.071 Base-Backbone interact. energy: 3.658 local terms energy: -117.092791 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -294.639960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.639960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.639960 (E_RNA) where: Base-Base interactions energy: -184.040 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.714 local terms energy: -109.886175 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -372.565470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.565470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.565470 (E_RNA) where: Base-Base interactions energy: -229.553 where: short stacking energy: -108.484 Base-Backbone interact. energy: 0.526 local terms energy: -143.538653 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -598.249529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.249529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249529 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.042 local terms energy: -185.463063 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -597.091269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091269 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.854 local terms energy: -180.510454 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -528.648225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648225 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.605 local terms energy: -160.550047 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -507.227473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.227473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.227473 (E_RNA) where: Base-Base interactions energy: -352.585 where: short stacking energy: -157.121 Base-Backbone interact. energy: 0.323 local terms energy: -154.965520 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -527.147813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.147813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.147813 (E_RNA) where: Base-Base interactions energy: -359.183 where: short stacking energy: -150.796 Base-Backbone interact. energy: 0.317 local terms energy: -168.281643 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -439.797295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.797295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.797295 (E_RNA) where: Base-Base interactions energy: -293.876 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.566 local terms energy: -145.355193 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -337.098102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.098102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.098102 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -90.658 Base-Backbone interact. energy: -0.635 local terms energy: -120.438547 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -427.294237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.294237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.294237 (E_RNA) where: Base-Base interactions energy: -277.146 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.608 local terms energy: -149.540394 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -38.393 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: 88 Temperature: 1.300000 Total energy: -391.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.610156 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.260 local terms energy: -135.056249 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -306.911488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.911488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.911488 (E_RNA) where: Base-Base interactions energy: -186.804 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.451 local terms energy: -119.656488 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -621.159570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.159570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.159570 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -177.603 Base-Backbone interact. energy: -0.349 local terms energy: -181.829773 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -29.146 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: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -589.754749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754749 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.350 local terms energy: -174.214205 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -549.996719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.996719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.996719 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.455 local terms energy: -163.423017 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -46.460 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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -544.470532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.470532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.470532 (E_RNA) where: Base-Base interactions energy: -382.097 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.565 local terms energy: -161.809129 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -45.261 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -509.362409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.362409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.362409 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.609 local terms energy: -151.979508 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -441.552689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.552689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.552689 (E_RNA) where: Base-Base interactions energy: -300.934 where: short stacking energy: -125.666 Base-Backbone interact. energy: -1.304 local terms energy: -139.314934 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -339.725007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.725007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.725007 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -99.606 Base-Backbone interact. energy: -0.024 local terms energy: -124.101218 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -13.983 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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -408.113302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.113302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.113302 (E_RNA) where: Base-Base interactions energy: -260.470 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.638 local terms energy: -147.005694 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -407.778061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.778061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.778061 (E_RNA) where: Base-Base interactions energy: -271.372 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.540 local terms energy: -135.865660 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -230.442118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.442118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.442118 (E_RNA) where: Base-Base interactions energy: -141.423 where: short stacking energy: -73.226 Base-Backbone interact. energy: 0.294 local terms energy: -89.312953 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -600.449109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449109 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -185.715 Base-Backbone interact. energy: -0.622 local terms energy: -180.034047 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -22.838 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -597.555972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555972 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.671 local terms energy: -183.030058 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -29.539 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -560.804735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804735 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -165.399 Base-Backbone interact. energy: -1.060 local terms energy: -170.069669 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -47.804 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -521.348259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.348259 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -144.168 Base-Backbone interact. energy: 0.925 local terms energy: -153.992855 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -500.402729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.402729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.402729 (E_RNA) where: Base-Base interactions energy: -329.654 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.541 local terms energy: -170.207489 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -486.856638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.856638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.856638 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.065 local terms energy: -142.949429 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -412.119272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.119272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.119272 (E_RNA) where: Base-Base interactions energy: -272.770 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.584 local terms energy: -138.765066 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -29.675 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -315.773602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.773602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.773602 (E_RNA) where: Base-Base interactions energy: -200.037 where: short stacking energy: -84.833 Base-Backbone interact. energy: -0.712 local terms energy: -115.024847 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -11.941 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: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -405.462802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.462802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.462802 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.378 local terms energy: -144.070778 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -250.584301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.584301 (E_RNA) where: Base-Base interactions energy: -136.321 where: short stacking energy: -77.180 Base-Backbone interact. energy: 1.471 local terms energy: -115.734271 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.835413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.835413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.835413 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -183.013 Base-Backbone interact. energy: -0.299 local terms energy: -185.692750 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -584.917472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917472 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.285 local terms energy: -172.452131 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -580.539719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539719 (E_RNA) where: Base-Base interactions energy: -408.210 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.142 local terms energy: -172.187594 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -529.860313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.860313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.860313 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.313 local terms energy: -170.626204 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -514.505549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.505549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.505549 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -136.174 Base-Backbone interact. energy: -0.926 local terms energy: -148.499666 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -521.265802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.265802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.265802 (E_RNA) where: Base-Base interactions energy: -362.802 where: short stacking energy: -140.746 Base-Backbone interact. energy: -1.782 local terms energy: -156.681643 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -40.324 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: 91 Temperature: 1.200000 Total energy: -400.697040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.697040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.697040 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -121.882 Base-Backbone interact. energy: 0.551 local terms energy: -150.472145 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -30.635 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -407.559359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.559359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.559359 (E_RNA) where: Base-Base interactions energy: -263.843 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.488 local terms energy: -143.228752 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -286.012207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.012207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.012207 (E_RNA) where: Base-Base interactions energy: -180.799 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.717 local terms energy: -104.496039 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -12.132 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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -236.059298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.059298 (E_RNA) where: Base-Base interactions energy: -129.416 where: short stacking energy: -65.521 Base-Backbone interact. energy: -1.748 local terms energy: -104.895153 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -9.813 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: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -612.772155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.772155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.772155 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -183.112 Base-Backbone interact. energy: -0.458 local terms energy: -190.335947 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -592.226945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.226945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226945 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -181.786 Base-Backbone interact. energy: -0.001 local terms energy: -176.870423 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -26.557 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -577.141726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141726 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.079 local terms energy: -175.609153 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -533.066090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.066090 (E_RNA) where: Base-Base interactions energy: -361.643 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.897 local terms energy: -170.526625 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -509.225481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.225481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.225481 (E_RNA) where: Base-Base interactions energy: -353.189 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.528 local terms energy: -155.507892 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.341 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: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -519.295186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.295186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.295186 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.471 local terms energy: -164.602964 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -434.435765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.435765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.435765 (E_RNA) where: Base-Base interactions energy: -285.037 where: short stacking energy: -127.864 Base-Backbone interact. energy: -0.425 local terms energy: -148.974414 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -375.817159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.817159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.817159 (E_RNA) where: Base-Base interactions energy: -245.301 where: short stacking energy: -87.707 Base-Backbone interact. energy: 1.921 local terms energy: -132.437051 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -343.683070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.683070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.683070 (E_RNA) where: Base-Base interactions energy: -213.606 where: short stacking energy: -87.647 Base-Backbone interact. energy: -1.955 local terms energy: -128.121567 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -235.169868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.169868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.169868 (E_RNA) where: Base-Base interactions energy: -128.183 where: short stacking energy: -72.782 Base-Backbone interact. energy: -1.853 local terms energy: -105.134052 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -606.080892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.080892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080892 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -183.774 Base-Backbone interact. energy: -0.043 local terms energy: -177.095028 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -591.702422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.702422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702422 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.345 local terms energy: -180.596032 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -563.541863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.541863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.541863 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.096 local terms energy: -163.753977 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -44.624 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -521.038504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.038504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.038504 (E_RNA) where: Base-Base interactions energy: -358.941 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.504 local terms energy: -161.593959 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -516.981751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.981751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.981751 (E_RNA) where: Base-Base interactions energy: -360.243 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.688 local terms energy: -156.050736 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -445.677244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.677244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.677244 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -134.065 Base-Backbone interact. energy: 0.555 local terms energy: -153.185916 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -17.532 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -489.770936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.770936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.770936 (E_RNA) where: Base-Base interactions energy: -334.200 where: short stacking energy: -136.273 Base-Backbone interact. energy: -1.561 local terms energy: -154.009835 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -380.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.614855 (E_RNA) where: Base-Base interactions energy: -247.358 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.218 local terms energy: -133.038781 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -356.298291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.298291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.298291 (E_RNA) where: Base-Base interactions energy: -233.141 where: short stacking energy: -99.900 Base-Backbone interact. energy: 1.403 local terms energy: -124.559906 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -222.419482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.419482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.419482 (E_RNA) where: Base-Base interactions energy: -130.707 where: short stacking energy: -70.740 Base-Backbone interact. energy: 1.698 local terms energy: -93.409932 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -15.996 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: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -606.759663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.759663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.759663 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.737 local terms energy: -189.808808 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -590.662850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662850 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.555 local terms energy: -174.824593 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -45.926 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -529.262215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.262215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.262215 (E_RNA) where: Base-Base interactions energy: -370.596 where: short stacking energy: -152.794 Base-Backbone interact. energy: 0.760 local terms energy: -159.426103 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -549.276203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276203 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.051 local terms energy: -168.489423 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -531.173619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.173619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173619 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.283 local terms energy: -165.590389 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -417.780741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.780741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.780741 (E_RNA) where: Base-Base interactions energy: -278.656 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.222 local terms energy: -138.903007 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -448.234014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.234014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.234014 (E_RNA) where: Base-Base interactions energy: -313.385 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.624 local terms energy: -134.225839 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.145 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -390.900226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.900226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.900226 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.609 local terms energy: -128.004667 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -28.190 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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -353.268077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.268077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.268077 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -103.200 Base-Backbone interact. energy: 0.117 local terms energy: -118.563442 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -214.538809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.538809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.538809 (E_RNA) where: Base-Base interactions energy: -106.713 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.182 local terms energy: -107.643995 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -598.875754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.875754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875754 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -180.155 Base-Backbone interact. energy: -1.294 local terms energy: -181.964246 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -54.795 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -607.762973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.762973 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -178.138 Base-Backbone interact. energy: -0.219 local terms energy: -188.852230 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -543.405499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.405499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405499 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.878 local terms energy: -172.620470 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -558.463716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463716 (E_RNA) where: Base-Base interactions energy: -383.816 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.301 local terms energy: -174.346594 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -534.179606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.179606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179606 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -150.226 Base-Backbone interact. energy: -1.339 local terms energy: -169.055147 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -460.190325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.190325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.190325 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -130.155 Base-Backbone interact. energy: 0.948 local terms energy: -141.825279 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -431.101219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.101219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.101219 (E_RNA) where: Base-Base interactions energy: -283.313 where: short stacking energy: -121.832 Base-Backbone interact. energy: -0.112 local terms energy: -147.676260 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -405.312913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.312913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.312913 (E_RNA) where: Base-Base interactions energy: -268.604 where: short stacking energy: -104.409 Base-Backbone interact. energy: 0.615 local terms energy: -137.323816 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -30.130 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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -345.482830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.482830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.482830 (E_RNA) where: Base-Base interactions energy: -218.778 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.162 local terms energy: -126.543207 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -210.081064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.081064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.081064 (E_RNA) where: Base-Base interactions energy: -113.140 where: short stacking energy: -68.676 Base-Backbone interact. energy: 2.379 local terms energy: -99.320068 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -601.292449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.292449 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -178.840 Base-Backbone interact. energy: -0.606 local terms energy: -164.475435 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -597.040240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040240 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.211 local terms energy: -175.554873 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -558.285314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.285314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.285314 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.686 local terms energy: -162.862096 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -536.721634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721634 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -149.048 Base-Backbone interact. energy: 1.965 local terms energy: -169.371734 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -451.050627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.050627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.050627 (E_RNA) where: Base-Base interactions energy: -304.965 where: short stacking energy: -142.279 Base-Backbone interact. energy: 0.178 local terms energy: -146.263218 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -531.851522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851522 (E_RNA) where: Base-Base interactions energy: -367.231 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.883 local terms energy: -163.738217 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -438.261837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.261837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.261837 (E_RNA) where: Base-Base interactions energy: -290.005 where: short stacking energy: -126.913 Base-Backbone interact. energy: 0.437 local terms energy: -148.693915 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -401.304810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.304810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.304810 (E_RNA) where: Base-Base interactions energy: -271.207 where: short stacking energy: -108.976 Base-Backbone interact. energy: 1.286 local terms energy: -131.383218 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -21.298 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -353.488120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.488120 (E_RNA) where: Base-Base interactions energy: -226.841 where: short stacking energy: -86.736 Base-Backbone interact. energy: -0.511 local terms energy: -126.136276 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -18.563 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -208.761145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.761145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.761145 (E_RNA) where: Base-Base interactions energy: -110.626 where: short stacking energy: -58.950 Base-Backbone interact. energy: 0.096 local terms energy: -98.231052 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: 3.857 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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -607.024628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.024628 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.730 local terms energy: -178.846266 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -55.358 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -580.142553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142553 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -171.832 Base-Backbone interact. energy: 0.735 local terms energy: -171.084370 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -589.538943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538943 (E_RNA) where: Base-Base interactions energy: -403.882 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.438 local terms energy: -185.218392 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -530.602486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602486 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -146.771 Base-Backbone interact. energy: -1.066 local terms energy: -153.713618 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -468.580366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.580366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.580366 (E_RNA) where: Base-Base interactions energy: -324.797 where: short stacking energy: -130.903 Base-Backbone interact. energy: -1.772 local terms energy: -142.011133 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -33.797 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -537.804700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.804700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804700 (E_RNA) where: Base-Base interactions energy: -364.608 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.196 local terms energy: -173.000364 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -424.469907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.469907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.469907 (E_RNA) where: Base-Base interactions energy: -287.841 where: short stacking energy: -133.018 Base-Backbone interact. energy: -1.990 local terms energy: -134.638987 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -414.710793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.710793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.710793 (E_RNA) where: Base-Base interactions energy: -283.175 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.168 local terms energy: -131.367568 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -377.852530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852530 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -101.463 Base-Backbone interact. energy: 0.344 local terms energy: -144.851884 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -252.917995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.917995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.917995 (E_RNA) where: Base-Base interactions energy: -143.569 where: short stacking energy: -75.149 Base-Backbone interact. energy: -1.421 local terms energy: -107.927429 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -8.236 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: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -598.827323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.827323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827323 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -176.889 Base-Backbone interact. energy: -0.161 local terms energy: -179.938676 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -589.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610026 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -183.817 Base-Backbone interact. energy: -0.199 local terms energy: -166.050230 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -588.495223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495223 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -173.536 Base-Backbone interact. energy: 1.021 local terms energy: -189.224953 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -27.684 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -517.200124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.200124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.200124 (E_RNA) where: Base-Base interactions energy: -340.739 where: short stacking energy: -139.978 Base-Backbone interact. energy: -1.181 local terms energy: -175.280668 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -545.800502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.800502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.800502 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.790 local terms energy: -168.736602 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -51.988 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -449.653901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.653901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653901 (E_RNA) where: Base-Base interactions energy: -294.441 where: short stacking energy: -131.533 Base-Backbone interact. energy: -0.202 local terms energy: -155.010103 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -31.339 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -432.061996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.061996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.061996 (E_RNA) where: Base-Base interactions energy: -290.723 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.079 local terms energy: -141.260311 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -411.843271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.843271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.843271 (E_RNA) where: Base-Base interactions energy: -281.697 where: short stacking energy: -124.348 Base-Backbone interact. energy: -1.116 local terms energy: -129.030266 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -397.111703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.111703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.111703 (E_RNA) where: Base-Base interactions energy: -259.446 where: short stacking energy: -106.713 Base-Backbone interact. energy: -0.899 local terms energy: -136.766971 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -257.263527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.263527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.263527 (E_RNA) where: Base-Base interactions energy: -133.910 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.552 local terms energy: -122.801122 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -4.965 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -597.283779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.283779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283779 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -176.960 Base-Backbone interact. energy: 0.052 local terms energy: -181.124294 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -48.034 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -604.407144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407144 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.237 local terms energy: -187.239552 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -595.802981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.802981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.802981 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -176.062 Base-Backbone interact. energy: -0.848 local terms energy: -174.900724 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.949 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -559.304268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304268 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -166.872 Base-Backbone interact. energy: -1.487 local terms energy: -168.629230 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -45.305 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -497.257275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.257275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.257275 (E_RNA) where: Base-Base interactions energy: -341.992 where: short stacking energy: -135.391 Base-Backbone interact. energy: -0.320 local terms energy: -154.944961 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -442.169141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.169141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.169141 (E_RNA) where: Base-Base interactions energy: -285.690 where: short stacking energy: -117.841 Base-Backbone interact. energy: 2.253 local terms energy: -158.731538 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -425.670671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.670671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.670671 (E_RNA) where: Base-Base interactions energy: -284.512 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.239 local terms energy: -140.919399 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -411.272691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.272691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.272691 (E_RNA) where: Base-Base interactions energy: -274.574 where: short stacking energy: -122.112 Base-Backbone interact. energy: -0.465 local terms energy: -136.233892 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -372.805453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.805453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.805453 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -101.810 Base-Backbone interact. energy: -0.232 local terms energy: -128.182216 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -261.340449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.340449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.340449 (E_RNA) where: Base-Base interactions energy: -148.194 where: short stacking energy: -83.372 Base-Backbone interact. energy: -0.331 local terms energy: -112.815991 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -14.609 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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -617.512748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.512748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.512748 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -183.354 Base-Backbone interact. energy: -1.413 local terms energy: -187.434645 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -30.444 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: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -578.962849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962849 (E_RNA) where: Base-Base interactions energy: -402.751 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.030 local terms energy: -176.181699 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -46.880 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: 100 Temperature: 1.000000 Total energy: -594.276547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276547 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -183.941 Base-Backbone interact. energy: -0.915 local terms energy: -172.779395 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -529.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.408693 (E_RNA) where: Base-Base interactions energy: -362.745 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.425 local terms energy: -166.239322 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -528.363174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.363174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.363174 (E_RNA) where: Base-Base interactions energy: -372.134 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.020 local terms energy: -156.209452 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -445.783211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.783211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.783211 (E_RNA) where: Base-Base interactions energy: -306.258 where: short stacking energy: -130.517 Base-Backbone interact. energy: 2.116 local terms energy: -141.640954 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -415.494824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.494824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.494824 (E_RNA) where: Base-Base interactions energy: -278.622 where: short stacking energy: -119.392 Base-Backbone interact. energy: 2.447 local terms energy: -139.320269 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -408.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.859893 (E_RNA) where: Base-Base interactions energy: -277.249 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.534 local terms energy: -131.076864 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -24.241 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -395.296771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.296771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.296771 (E_RNA) where: Base-Base interactions energy: -258.202 where: short stacking energy: -107.621 Base-Backbone interact. energy: -0.564 local terms energy: -136.531123 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -250.584476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.584476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.584476 (E_RNA) where: Base-Base interactions energy: -144.429 where: short stacking energy: -69.412 Base-Backbone interact. energy: 0.369 local terms energy: -106.524221 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -617.130191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.130191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.130191 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -176.247 Base-Backbone interact. energy: -0.867 local terms energy: -191.615945 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -605.279022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279022 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.039 local terms energy: -175.457872 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -575.846383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.846383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846383 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.214 local terms energy: -166.601391 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.896 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -542.610077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610077 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.627 local terms energy: -162.987482 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -552.162273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.162273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162273 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.910 local terms energy: -167.643146 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -469.766446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.766446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.766446 (E_RNA) where: Base-Base interactions energy: -316.774 where: short stacking energy: -127.146 Base-Backbone interact. energy: -0.783 local terms energy: -152.209706 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -425.211676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.211676 (E_RNA) where: Base-Base interactions energy: -279.508 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.811 local terms energy: -144.892629 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -32.703 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -391.413785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.413785 (E_RNA) where: Base-Base interactions energy: -270.353 where: short stacking energy: -124.017 Base-Backbone interact. energy: -0.870 local terms energy: -120.190897 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -405.254253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.254253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.254253 (E_RNA) where: Base-Base interactions energy: -280.615 where: short stacking energy: -119.382 Base-Backbone interact. energy: 0.090 local terms energy: -124.729160 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -252.046835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.046835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.046835 (E_RNA) where: Base-Base interactions energy: -144.484 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.911 local terms energy: -106.650932 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -598.845071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845071 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.017 local terms energy: -174.735392 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -593.952417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.952417 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.015 local terms energy: -171.329986 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.594 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: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -576.684873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684873 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.384 local terms energy: -162.871697 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -516.597916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.597916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597916 (E_RNA) where: Base-Base interactions energy: -358.082 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.514 local terms energy: -158.001679 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -560.122927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122927 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -170.296 Base-Backbone interact. energy: 0.368 local terms energy: -170.372897 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -52.072 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -443.045046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.045046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.045046 (E_RNA) where: Base-Base interactions energy: -306.175 where: short stacking energy: -126.911 Base-Backbone interact. energy: -0.482 local terms energy: -136.387978 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -438.254282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.254282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.254282 (E_RNA) where: Base-Base interactions energy: -290.408 where: short stacking energy: -128.151 Base-Backbone interact. energy: -0.392 local terms energy: -147.453577 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -395.481050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.481050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.481050 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.244 local terms energy: -136.395165 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -412.499201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.499201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.499201 (E_RNA) where: Base-Base interactions energy: -269.346 where: short stacking energy: -112.567 Base-Backbone interact. energy: -0.111 local terms energy: -143.042139 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -230.458428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.458428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.458428 (E_RNA) where: Base-Base interactions energy: -126.805 where: short stacking energy: -60.551 Base-Backbone interact. energy: -0.400 local terms energy: -103.253317 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -602.664373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.664373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664373 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.358 local terms energy: -177.830148 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.736 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -587.640664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640664 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.044 local terms energy: -171.124431 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -47.758 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: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -586.096025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.096025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.096025 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.449 local terms energy: -176.367972 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -46.037 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -574.776081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.776081 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.503 local terms energy: -168.642285 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -497.431363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.431363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.431363 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.594 local terms energy: -153.706620 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -432.198407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.198407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.198407 (E_RNA) where: Base-Base interactions energy: -283.498 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.831 local terms energy: -147.869798 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -422.462854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.462854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.462854 (E_RNA) where: Base-Base interactions energy: -287.734 where: short stacking energy: -127.077 Base-Backbone interact. energy: 1.217 local terms energy: -135.946366 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -416.026698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.026698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.026698 (E_RNA) where: Base-Base interactions energy: -279.996 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.264 local terms energy: -135.766793 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -395.730053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.730053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.730053 (E_RNA) where: Base-Base interactions energy: -264.120 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.127 local terms energy: -131.483337 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -229.045505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.045505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.045505 (E_RNA) where: Base-Base interactions energy: -120.702 where: short stacking energy: -71.042 Base-Backbone interact. energy: 0.877 local terms energy: -109.220673 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -11.324 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -595.994162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.994162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994162 (E_RNA) where: Base-Base interactions energy: -414.526 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.081 local terms energy: -181.387131 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -49.776 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -594.357238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357238 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -168.304 Base-Backbone interact. energy: 1.137 local terms energy: -183.015333 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -583.541724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541724 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -176.880 Base-Backbone interact. energy: -0.595 local terms energy: -182.711726 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -53.246 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -584.956204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.956204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956204 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.014 local terms energy: -178.322745 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -500.299310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299310 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.450 local terms energy: -152.760387 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -445.958328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.958328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958328 (E_RNA) where: Base-Base interactions energy: -295.346 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.120 local terms energy: -150.492201 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -422.839241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.839241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.839241 (E_RNA) where: Base-Base interactions energy: -275.797 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.050 local terms energy: -146.992212 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -428.161770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.161770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.161770 (E_RNA) where: Base-Base interactions energy: -282.072 where: short stacking energy: -131.350 Base-Backbone interact. energy: 0.962 local terms energy: -147.051140 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -397.350198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.350198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.350198 (E_RNA) where: Base-Base interactions energy: -265.366 where: short stacking energy: -114.385 Base-Backbone interact. energy: -0.882 local terms energy: -131.102586 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -237.867168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.867168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.867168 (E_RNA) where: Base-Base interactions energy: -142.169 where: short stacking energy: -65.589 Base-Backbone interact. energy: 0.422 local terms energy: -96.120378 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -602.746179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.746179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.746179 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.994 local terms energy: -174.315942 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.451 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -593.318036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.318036 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -180.909 Base-Backbone interact. energy: -0.447 local terms energy: -183.415654 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -23.063 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -580.351419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351419 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.172 local terms energy: -171.079740 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -565.104391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104391 (E_RNA) where: Base-Base interactions energy: -394.316 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.107 local terms energy: -170.681426 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -47.754 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: 105 Temperature: 1.100000 Total energy: -493.250115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.250115 (E_RNA) where: Base-Base interactions energy: -334.872 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.555 local terms energy: -157.823063 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -34.265 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -435.904586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.904586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.904586 (E_RNA) where: Base-Base interactions energy: -285.145 where: short stacking energy: -128.122 Base-Backbone interact. energy: -1.494 local terms energy: -149.266226 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -435.429550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.429550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.429550 (E_RNA) where: Base-Base interactions energy: -294.502 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.314 local terms energy: -140.612966 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -415.870189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.870189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.870189 (E_RNA) where: Base-Base interactions energy: -275.936 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.581 local terms energy: -139.352747 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -411.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.485099 (E_RNA) where: Base-Base interactions energy: -271.420 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.412 local terms energy: -139.653106 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -227.535931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.535931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.535931 (E_RNA) where: Base-Base interactions energy: -134.613 where: short stacking energy: -65.029 Base-Backbone interact. energy: 0.230 local terms energy: -93.152859 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -606.584323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.584323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584323 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.898 local terms energy: -182.643382 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -52.394 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.252345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.252345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.252345 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -186.901 Base-Backbone interact. energy: 0.117 local terms energy: -182.674914 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -602.329251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.329251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329251 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.103 local terms energy: -178.506801 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -577.104496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104496 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.196 local terms energy: -169.952194 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -489.054988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.054988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.054988 (E_RNA) where: Base-Base interactions energy: -335.364 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.376 local terms energy: -153.315109 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -430.088071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.088071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.088071 (E_RNA) where: Base-Base interactions energy: -299.625 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.349 local terms energy: -130.114654 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -441.030542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.030542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.030542 (E_RNA) where: Base-Base interactions energy: -311.839 where: short stacking energy: -132.394 Base-Backbone interact. energy: -1.356 local terms energy: -127.835643 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -32.609 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -424.848729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.848729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.848729 (E_RNA) where: Base-Base interactions energy: -282.107 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.043 local terms energy: -142.697995 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -28.153 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -411.347959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.347959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.347959 (E_RNA) where: Base-Base interactions energy: -277.822 where: short stacking energy: -115.580 Base-Backbone interact. energy: 0.342 local terms energy: -133.868181 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -157.391187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.391187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.391187 (E_RNA) where: Base-Base interactions energy: -56.503 where: short stacking energy: -49.014 Base-Backbone interact. energy: -0.260 local terms energy: -100.628758 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -605.099714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099714 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.399 local terms energy: -181.626708 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.719 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -610.524673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.524673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524673 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.741 local terms energy: -188.377604 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -583.217219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217219 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.392 local terms energy: -172.529725 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -45.936 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -579.302424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302424 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.494 local terms energy: -180.705340 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -480.189083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.189083 (E_RNA) where: Base-Base interactions energy: -332.928 where: short stacking energy: -132.243 Base-Backbone interact. energy: -1.016 local terms energy: -146.245123 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -32.488 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -451.492613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.492613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.492613 (E_RNA) where: Base-Base interactions energy: -296.555 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.047 local terms energy: -154.890408 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -465.746314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.746314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.746314 (E_RNA) where: Base-Base interactions energy: -320.030 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.539 local terms energy: -145.177664 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -434.266669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.266669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.266669 (E_RNA) where: Base-Base interactions energy: -297.513 where: short stacking energy: -136.981 Base-Backbone interact. energy: 3.190 local terms energy: -139.943550 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -33.170 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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -385.982303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.982303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.982303 (E_RNA) where: Base-Base interactions energy: -267.434 where: short stacking energy: -105.104 Base-Backbone interact. energy: -0.159 local terms energy: -118.389183 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -164.717144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.717144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.717144 (E_RNA) where: Base-Base interactions energy: -66.690 where: short stacking energy: -50.090 Base-Backbone interact. energy: -0.939 local terms energy: -97.088263 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -15.984 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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.987812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.987812 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -186.556 Base-Backbone interact. energy: -0.737 local terms energy: -195.599365 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -595.096133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096133 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.145 local terms energy: -181.819778 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -52.746 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: 108 Temperature: 1.000000 Total energy: -595.206888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206888 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.011 local terms energy: -188.618770 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -56.983 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: 108 Temperature: 1.050000 Total energy: -573.710131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710131 (E_RNA) where: Base-Base interactions energy: -399.482 where: short stacking energy: -165.293 Base-Backbone interact. energy: -1.011 local terms energy: -173.216749 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.365 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -505.132065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.132065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.132065 (E_RNA) where: Base-Base interactions energy: -346.158 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.233 local terms energy: -158.740812 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -437.000785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.000785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.000785 (E_RNA) where: Base-Base interactions energy: -296.984 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.491 local terms energy: -139.526278 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -430.503762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.503762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.503762 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.153 local terms energy: -142.163901 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -429.972020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.972020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.972020 (E_RNA) where: Base-Base interactions energy: -280.810 where: short stacking energy: -123.838 Base-Backbone interact. energy: -0.111 local terms energy: -149.050579 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -392.257078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.257078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.257078 (E_RNA) where: Base-Base interactions energy: -261.914 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.084 local terms energy: -130.259590 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -29.345 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -146.252451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.252451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.252451 (E_RNA) where: Base-Base interactions energy: -45.390 where: short stacking energy: -37.256 Base-Backbone interact. energy: 0.856 local terms energy: -101.719024 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: 2.184 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -607.013100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.013100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013100 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -177.139 Base-Backbone interact. energy: -0.556 local terms energy: -191.140751 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -30.618 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -611.726629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.726629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.726629 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -178.633 Base-Backbone interact. energy: 2.507 local terms energy: -188.061499 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -586.183600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183600 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.957 local terms energy: -172.033208 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.707 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -580.371488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371488 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.409 local terms energy: -161.023169 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -486.521742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.521742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521742 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.231 local terms energy: -155.711884 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -476.755950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.755950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.755950 (E_RNA) where: Base-Base interactions energy: -351.978 where: short stacking energy: -146.918 Base-Backbone interact. energy: 0.952 local terms energy: -125.730027 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -424.239871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.239871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.239871 (E_RNA) where: Base-Base interactions energy: -282.737 where: short stacking energy: -116.596 Base-Backbone interact. energy: -1.442 local terms energy: -140.061028 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -413.614455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.614455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.614455 (E_RNA) where: Base-Base interactions energy: -278.849 where: short stacking energy: -112.557 Base-Backbone interact. energy: -1.666 local terms energy: -133.098653 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -413.112268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.112268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.112268 (E_RNA) where: Base-Base interactions energy: -278.334 where: short stacking energy: -114.961 Base-Backbone interact. energy: 3.429 local terms energy: -138.207330 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -167.268094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.268094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.268094 (E_RNA) where: Base-Base interactions energy: -80.578 where: short stacking energy: -47.568 Base-Backbone interact. energy: 0.989 local terms energy: -87.679682 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: 7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -610.868214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.868214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.868214 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -190.072 Base-Backbone interact. energy: -0.088 local terms energy: -190.110267 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -56.048 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -596.411650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411650 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -181.241 Base-Backbone interact. energy: -1.194 local terms energy: -164.954972 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.637 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: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -585.811444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811444 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -168.938 Base-Backbone interact. energy: -1.226 local terms energy: -169.709141 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -584.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915532 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.340 local terms energy: -173.298396 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -476.669191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.669191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.669191 (E_RNA) where: Base-Base interactions energy: -327.318 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.424 local terms energy: -148.927666 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.852 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: 110 Temperature: 1.150000 Total energy: -457.496568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.496568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.496568 (E_RNA) where: Base-Base interactions energy: -298.873 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.679 local terms energy: -157.944224 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -429.391069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.391069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.391069 (E_RNA) where: Base-Base interactions energy: -287.124 where: short stacking energy: -114.152 Base-Backbone interact. energy: 0.888 local terms energy: -143.154852 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -410.853296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.853296 (E_RNA) where: Base-Base interactions energy: -273.647 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.687 local terms energy: -136.519843 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -409.339144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.339144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.339144 (E_RNA) where: Base-Base interactions energy: -270.533 where: short stacking energy: -110.597 Base-Backbone interact. energy: -1.336 local terms energy: -137.469983 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -30.000 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -160.194885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.194885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.194885 (E_RNA) where: Base-Base interactions energy: -64.501 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.328 local terms energy: -95.366633 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.789207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.789207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.789207 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -189.196 Base-Backbone interact. energy: -0.012 local terms energy: -178.837897 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -593.441365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.441365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441365 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.007 local terms energy: -175.033011 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -53.300 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -591.428052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.428052 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -179.269 Base-Backbone interact. energy: -0.726 local terms energy: -183.869894 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -53.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -580.411029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.411029 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.069 local terms energy: -181.522252 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -48.115 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -493.561411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.561411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.561411 (E_RNA) where: Base-Base interactions energy: -339.570 where: short stacking energy: -142.459 Base-Backbone interact. energy: 2.248 local terms energy: -156.239661 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -439.871952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.871952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.871952 (E_RNA) where: Base-Base interactions energy: -300.403 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.307 local terms energy: -139.162049 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -28.211 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: 111 Temperature: 1.200000 Total energy: -428.365584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.365584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.365584 (E_RNA) where: Base-Base interactions energy: -286.251 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.357 local terms energy: -141.757722 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -406.871705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.871705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.871705 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.440 local terms energy: -142.465241 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -409.603479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.603479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.603479 (E_RNA) where: Base-Base interactions energy: -288.975 where: short stacking energy: -115.752 Base-Backbone interact. energy: -1.103 local terms energy: -119.525421 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -26.732 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -151.867888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.867888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.867888 (E_RNA) where: Base-Base interactions energy: -59.756 where: short stacking energy: -45.101 Base-Backbone interact. energy: 1.513 local terms energy: -93.624948 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: 8.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -605.187937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.187937 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.008 local terms energy: -179.740459 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -50.009 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -589.934134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934134 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.008 local terms energy: -179.303320 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -587.102478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102478 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.801 local terms energy: -173.540504 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -595.127331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127331 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -176.987 Base-Backbone interact. energy: -0.159 local terms energy: -182.600547 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -504.863226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.863226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863226 (E_RNA) where: Base-Base interactions energy: -350.004 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.785 local terms energy: -154.074278 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -432.199931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.199931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.199931 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -124.914 Base-Backbone interact. energy: 0.169 local terms energy: -141.733552 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -444.651119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.651119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.651119 (E_RNA) where: Base-Base interactions energy: -311.227 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.200 local terms energy: -133.224023 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -408.940288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.940288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.940288 (E_RNA) where: Base-Base interactions energy: -269.468 where: short stacking energy: -116.436 Base-Backbone interact. energy: 0.077 local terms energy: -139.549236 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -405.756587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.756587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.756587 (E_RNA) where: Base-Base interactions energy: -262.118 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.153 local terms energy: -143.485687 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -205.913777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.913777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.913777 (E_RNA) where: Base-Base interactions energy: -114.133 where: short stacking energy: -71.523 Base-Backbone interact. energy: 0.992 local terms energy: -92.773363 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -11.113 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -614.652700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.652700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.652700 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -177.943 Base-Backbone interact. energy: -0.771 local terms energy: -190.760919 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -586.060820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.060820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060820 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.298 local terms energy: -173.948158 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.218 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -591.424052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.424052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424052 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.594 local terms energy: -186.837746 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -577.879040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879040 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.352 local terms energy: -169.402414 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -51.141 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -489.191574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.191574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.191574 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.147 local terms energy: -156.960757 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -473.364263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.364263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.364263 (E_RNA) where: Base-Base interactions energy: -329.451 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.368 local terms energy: -143.544394 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -442.895890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.895890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.895890 (E_RNA) where: Base-Base interactions energy: -297.510 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.384 local terms energy: -145.002457 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -402.659504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.659504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.659504 (E_RNA) where: Base-Base interactions energy: -270.154 where: short stacking energy: -114.422 Base-Backbone interact. energy: -0.170 local terms energy: -132.335173 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -27.292 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -405.270303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.270303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.270303 (E_RNA) where: Base-Base interactions energy: -279.876 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.770 local terms energy: -124.624466 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -26.669 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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -166.140999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.140999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.140999 (E_RNA) where: Base-Base interactions energy: -72.165 where: short stacking energy: -47.100 Base-Backbone interact. energy: 1.095 local terms energy: -95.071359 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -1.034 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -592.090887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090887 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.066 local terms energy: -173.426722 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -25.243 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: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -591.129821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.129821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129821 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -173.894 Base-Backbone interact. energy: -1.145 local terms energy: -176.644596 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -591.239913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239913 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.328 local terms energy: -173.578932 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -23.288 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -571.015956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015956 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.776 local terms energy: -169.484056 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -508.434469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.434469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434469 (E_RNA) where: Base-Base interactions energy: -347.651 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.474 local terms energy: -160.309885 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -483.719864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.719864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.719864 (E_RNA) where: Base-Base interactions energy: -343.994 where: short stacking energy: -128.433 Base-Backbone interact. energy: 0.314 local terms energy: -140.040428 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -430.684391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.684391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.684391 (E_RNA) where: Base-Base interactions energy: -275.969 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.332 local terms energy: -154.383278 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -432.251268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.251268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.251268 (E_RNA) where: Base-Base interactions energy: -290.657 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.424 local terms energy: -141.170607 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -29.750 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -401.484522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.484522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.484522 (E_RNA) where: Base-Base interactions energy: -260.152 where: short stacking energy: -107.974 Base-Backbone interact. energy: -1.004 local terms energy: -140.328698 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -166.187213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.187213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.187213 (E_RNA) where: Base-Base interactions energy: -89.136 where: short stacking energy: -42.925 Base-Backbone interact. energy: 2.684 local terms energy: -79.735540 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -591.729085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.729085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729085 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -178.923 Base-Backbone interact. energy: -0.213 local terms energy: -186.058591 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -598.709109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.709109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709109 (E_RNA) where: Base-Base interactions energy: -420.429 where: short stacking energy: -181.187 Base-Backbone interact. energy: -0.183 local terms energy: -178.097188 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -583.231131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231131 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.111 local terms energy: -177.919526 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -45.312 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -591.359576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.359576 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.512 local terms energy: -169.451885 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -28.039 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -510.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.233519 (E_RNA) where: Base-Base interactions energy: -351.456 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.069 local terms energy: -158.708167 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -491.763462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.763462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.763462 (E_RNA) where: Base-Base interactions energy: -349.798 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.318 local terms energy: -141.648033 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -44.366 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -429.880072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.880072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.880072 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -127.591 Base-Backbone interact. energy: 0.190 local terms energy: -134.750768 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -409.066284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.066284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.066284 (E_RNA) where: Base-Base interactions energy: -282.412 where: short stacking energy: -115.859 Base-Backbone interact. energy: -1.280 local terms energy: -125.373901 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -27.850 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: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -406.579685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.579685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.579685 (E_RNA) where: Base-Base interactions energy: -264.107 where: short stacking energy: -105.349 Base-Backbone interact. energy: 1.032 local terms energy: -143.504905 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -159.888572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.888572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.888572 (E_RNA) where: Base-Base interactions energy: -73.718 where: short stacking energy: -41.675 Base-Backbone interact. energy: 0.117 local terms energy: -86.287104 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: 8.431 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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -603.852266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852266 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -174.100 Base-Backbone interact. energy: -0.093 local terms energy: -187.774077 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.893078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893078 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.198 local terms energy: -177.711285 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -599.732885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.732885 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.627 local terms energy: -178.156386 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -569.184387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184387 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.089 local terms energy: -177.480816 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -473.013974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.013974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.013974 (E_RNA) where: Base-Base interactions energy: -320.950 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.963 local terms energy: -151.101684 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -484.412833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.412833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.412833 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -144.639 Base-Backbone interact. energy: 0.443 local terms energy: -146.170321 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -37.740 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -436.365156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.365156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.365156 (E_RNA) where: Base-Base interactions energy: -286.524 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.032 local terms energy: -149.809039 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -441.235366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.235366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.235366 (E_RNA) where: Base-Base interactions energy: -296.695 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.443 local terms energy: -144.097013 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -403.972164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.972164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.972164 (E_RNA) where: Base-Base interactions energy: -287.973 where: short stacking energy: -107.135 Base-Backbone interact. energy: 1.266 local terms energy: -117.265208 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -21.787 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: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -156.274959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.274959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.274959 (E_RNA) where: Base-Base interactions energy: -59.410 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.504 local terms energy: -96.360265 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -605.153028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153028 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -184.135 Base-Backbone interact. energy: -0.213 local terms energy: -182.135781 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -582.951496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.951496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951496 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -171.199 Base-Backbone interact. energy: -1.325 local terms energy: -178.987774 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -574.235122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235122 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.348 local terms energy: -158.637603 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -578.084339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.084339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084339 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.525 local terms energy: -168.295647 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -480.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.934003 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -134.959 Base-Backbone interact. energy: 0.561 local terms energy: -150.620031 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -468.667057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.667057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.667057 (E_RNA) where: Base-Base interactions energy: -331.548 where: short stacking energy: -123.555 Base-Backbone interact. energy: 0.166 local terms energy: -137.285244 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -32.929 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -454.035207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.035207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.035207 (E_RNA) where: Base-Base interactions energy: -308.546 where: short stacking energy: -136.921 Base-Backbone interact. energy: -1.380 local terms energy: -144.109395 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -31.351 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -423.965354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.965354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.965354 (E_RNA) where: Base-Base interactions energy: -293.871 where: short stacking energy: -130.193 Base-Backbone interact. energy: -0.861 local terms energy: -129.233348 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -394.956716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.956716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.956716 (E_RNA) where: Base-Base interactions energy: -258.456 where: short stacking energy: -111.489 Base-Backbone interact. energy: 0.575 local terms energy: -137.075683 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -158.929484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.929484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.929484 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -50.360 Base-Backbone interact. energy: -0.478 local terms energy: -98.105131 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -600.901261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.901261 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -189.647 Base-Backbone interact. energy: -0.302 local terms energy: -172.697253 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -602.280993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.280993 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -183.329 Base-Backbone interact. energy: -0.104 local terms energy: -181.035629 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -29.197 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -589.833243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.833243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833243 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.016 local terms energy: -182.933966 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -589.005588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005588 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -175.560 Base-Backbone interact. energy: -0.119 local terms energy: -170.691524 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -471.909143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.909143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.909143 (E_RNA) where: Base-Base interactions energy: -319.336 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.279 local terms energy: -152.294307 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -479.167144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.167144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.167144 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.511 local terms energy: -149.591120 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -441.618789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.618789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.618789 (E_RNA) where: Base-Base interactions energy: -294.602 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.276 local terms energy: -146.740358 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -407.244832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.244832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.244832 (E_RNA) where: Base-Base interactions energy: -274.032 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.255 local terms energy: -132.957248 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.213 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -391.501797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.501797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.501797 (E_RNA) where: Base-Base interactions energy: -272.499 where: short stacking energy: -119.550 Base-Backbone interact. energy: 0.605 local terms energy: -119.607386 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -28.375 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -212.717261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.717261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.717261 (E_RNA) where: Base-Base interactions energy: -117.264 where: short stacking energy: -57.460 Base-Backbone interact. energy: -0.366 local terms energy: -95.087580 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -612.359843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.359843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.359843 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.692 local terms energy: -187.361371 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.863675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863675 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -182.001 Base-Backbone interact. energy: -0.386 local terms energy: -170.787790 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -586.492900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.492900 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.453 local terms energy: -171.240411 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.864 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -578.787775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787775 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -164.225 Base-Backbone interact. energy: 0.314 local terms energy: -176.048468 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -457.745613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.745613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.745613 (E_RNA) where: Base-Base interactions energy: -308.963 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.709 local terms energy: -148.073877 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -479.266327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.266327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.266327 (E_RNA) where: Base-Base interactions energy: -328.225 where: short stacking energy: -144.297 Base-Backbone interact. energy: 0.984 local terms energy: -152.024711 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -436.450529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.450529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.450529 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.016 local terms energy: -146.720797 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -30.972 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: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -419.675688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.675688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.675688 (E_RNA) where: Base-Base interactions energy: -277.476 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.168 local terms energy: -142.031852 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -28.222 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -426.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.472943 (E_RNA) where: Base-Base interactions energy: -287.014 where: short stacking energy: -121.853 Base-Backbone interact. energy: -1.399 local terms energy: -138.060727 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -28.432 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -230.445485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.445485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.445485 (E_RNA) where: Base-Base interactions energy: -123.662 where: short stacking energy: -60.971 Base-Backbone interact. energy: 0.280 local terms energy: -107.062676 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -622.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.268285 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -170.606 Base-Backbone interact. energy: -1.506 local terms energy: -183.960910 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -593.778059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.778059 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.631 local terms energy: -181.935391 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -585.973547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.973547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.973547 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.011 local terms energy: -184.824940 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -584.274254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.274254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274254 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.166 local terms energy: -179.735784 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -520.978583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.978583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978583 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -143.623 Base-Backbone interact. energy: -1.476 local terms energy: -160.385069 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -437.832505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.832505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.832505 (E_RNA) where: Base-Base interactions energy: -284.041 where: short stacking energy: -121.365 Base-Backbone interact. energy: -0.545 local terms energy: -153.246469 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -427.453563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.453563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.453563 (E_RNA) where: Base-Base interactions energy: -287.974 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.611 local terms energy: -138.868332 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -28.656 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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -449.725873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.725873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.725873 (E_RNA) where: Base-Base interactions energy: -306.714 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.367 local terms energy: -142.644360 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -403.568766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.568766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.568766 (E_RNA) where: Base-Base interactions energy: -275.676 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.363 local terms energy: -127.529810 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -239.474510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.474510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.474510 (E_RNA) where: Base-Base interactions energy: -136.370 where: short stacking energy: -74.900 Base-Backbone interact. energy: -1.345 local terms energy: -101.758978 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -5.773 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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -614.264788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.264788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.264788 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.691 local terms energy: -184.063781 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -598.572584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572584 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -181.411 Base-Backbone interact. energy: -0.769 local terms energy: -177.546102 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -600.640276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.640276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640276 (E_RNA) where: Base-Base interactions energy: -413.659 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.393 local terms energy: -186.587452 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -52.541 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -587.092063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092063 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.065 local terms energy: -194.056494 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -459.426615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.426615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.426615 (E_RNA) where: Base-Base interactions energy: -317.272 where: short stacking energy: -128.996 Base-Backbone interact. energy: 0.497 local terms energy: -142.651352 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -26.451 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -493.914016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.914016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.914016 (E_RNA) where: Base-Base interactions energy: -349.287 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.947 local terms energy: -143.680065 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -409.927386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.927386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.927386 (E_RNA) where: Base-Base interactions energy: -262.855 where: short stacking energy: -116.108 Base-Backbone interact. energy: -1.106 local terms energy: -145.966588 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -421.348592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.348592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.348592 (E_RNA) where: Base-Base interactions energy: -277.234 where: short stacking energy: -114.236 Base-Backbone interact. energy: 0.568 local terms energy: -144.682687 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -407.831512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.831512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.831512 (E_RNA) where: Base-Base interactions energy: -283.112 where: short stacking energy: -116.587 Base-Backbone interact. energy: 0.320 local terms energy: -125.040032 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -21.436 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -233.145041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.145041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.145041 (E_RNA) where: Base-Base interactions energy: -129.971 where: short stacking energy: -59.412 Base-Backbone interact. energy: 1.169 local terms energy: -104.343260 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -604.899362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899362 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -182.673 Base-Backbone interact. energy: -0.002 local terms energy: -191.046491 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -27.025 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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -594.557448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557448 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -184.120 Base-Backbone interact. energy: -0.819 local terms energy: -183.066402 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -53.275 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -582.553557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553557 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -181.500 Base-Backbone interact. energy: -0.134 local terms energy: -174.989040 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -24.883 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -569.805400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.805400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805400 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -166.337 Base-Backbone interact. energy: 0.713 local terms energy: -168.032775 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -51.564 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: 122 Temperature: 1.100000 Total energy: -527.646142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.646142 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.141 local terms energy: -167.388965 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -449.932630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.932630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932630 (E_RNA) where: Base-Base interactions energy: -306.129 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.275 local terms energy: -143.528874 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -442.099522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.099522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.099522 (E_RNA) where: Base-Base interactions energy: -291.165 where: short stacking energy: -117.557 Base-Backbone interact. energy: 1.678 local terms energy: -152.612467 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -32.411 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -419.175853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.175853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.175853 (E_RNA) where: Base-Base interactions energy: -279.697 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.481 local terms energy: -138.998077 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -27.306 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -416.934594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.934594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.934594 (E_RNA) where: Base-Base interactions energy: -278.821 where: short stacking energy: -119.573 Base-Backbone interact. energy: 0.628 local terms energy: -138.742063 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -261.314633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.314633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.314633 (E_RNA) where: Base-Base interactions energy: -161.074 where: short stacking energy: -78.810 Base-Backbone interact. energy: -1.199 local terms energy: -99.040868 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -607.203193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.203193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203193 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.579 local terms energy: -187.099300 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -588.865725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.865725 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.058 local terms energy: -178.961644 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.601 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -593.695575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.695575 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -182.791 Base-Backbone interact. energy: -0.702 local terms energy: -183.364739 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -54.444 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -531.235063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.235063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.235063 (E_RNA) where: Base-Base interactions energy: -375.389 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.218 local terms energy: -155.628053 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -565.136475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.136475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136475 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.643 local terms energy: -171.586510 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -457.461639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.461639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.461639 (E_RNA) where: Base-Base interactions energy: -309.954 where: short stacking energy: -139.660 Base-Backbone interact. energy: 1.022 local terms energy: -148.529307 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -424.282111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.282111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.282111 (E_RNA) where: Base-Base interactions energy: -283.159 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.270 local terms energy: -140.852976 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -412.456271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.456271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.456271 (E_RNA) where: Base-Base interactions energy: -281.988 where: short stacking energy: -122.326 Base-Backbone interact. energy: 0.103 local terms energy: -130.570944 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -29.145 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -398.027588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.027588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.027588 (E_RNA) where: Base-Base interactions energy: -257.447 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.500 local terms energy: -140.080581 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -238.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.833887 (E_RNA) where: Base-Base interactions energy: -127.971 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.241 local terms energy: -110.621516 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -5.188 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -606.584441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.584441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584441 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -185.654 Base-Backbone interact. energy: -1.076 local terms energy: -183.146324 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -26.625 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.794405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.794405 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -178.463 Base-Backbone interact. energy: -0.091 local terms energy: -189.463594 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.933508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.933508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933508 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.041 local terms energy: -187.128489 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -547.043584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043584 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.768 local terms energy: -165.967956 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -564.518575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.518575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.518575 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.005 local terms energy: -164.989115 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.446 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -482.560709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.560709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.560709 (E_RNA) where: Base-Base interactions energy: -332.430 where: short stacking energy: -127.353 Base-Backbone interact. energy: -1.493 local terms energy: -148.637566 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -418.804147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.804147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.804147 (E_RNA) where: Base-Base interactions energy: -275.676 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.200 local terms energy: -142.927538 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -434.585211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.585211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.585211 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -123.687 Base-Backbone interact. energy: -1.206 local terms energy: -145.353199 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -397.953521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.953521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.953521 (E_RNA) where: Base-Base interactions energy: -276.728 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.421 local terms energy: -120.804563 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -227.959610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.959610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.959610 (E_RNA) where: Base-Base interactions energy: -137.578 where: short stacking energy: -76.945 Base-Backbone interact. energy: 0.292 local terms energy: -90.674120 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -603.623435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623435 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -185.938 Base-Backbone interact. energy: -0.591 local terms energy: -189.200952 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -54.698 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: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -591.572584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.572584 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.619 local terms energy: -180.234430 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -597.770592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.770592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770592 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -181.237 Base-Backbone interact. energy: -0.073 local terms energy: -184.518336 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -561.717897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717897 (E_RNA) where: Base-Base interactions energy: -390.964 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.036 local terms energy: -170.717498 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.213 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -553.013097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.013097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013097 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.077 local terms energy: -171.741979 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -46.378 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -496.323198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.323198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.323198 (E_RNA) where: Base-Base interactions energy: -344.001 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.976 local terms energy: -151.346321 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -423.178554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.178554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.178554 (E_RNA) where: Base-Base interactions energy: -286.139 where: short stacking energy: -115.442 Base-Backbone interact. energy: 0.979 local terms energy: -138.018748 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -431.604465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.604465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.604465 (E_RNA) where: Base-Base interactions energy: -284.542 where: short stacking energy: -128.330 Base-Backbone interact. energy: -0.270 local terms energy: -146.792382 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -412.237465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.237465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.237465 (E_RNA) where: Base-Base interactions energy: -288.831 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.511 local terms energy: -122.894788 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -267.322966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.322966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.322966 (E_RNA) where: Base-Base interactions energy: -157.688 where: short stacking energy: -82.075 Base-Backbone interact. energy: 0.402 local terms energy: -110.037410 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -15.142 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -608.369779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.369779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.369779 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -185.063 Base-Backbone interact. energy: -0.533 local terms energy: -186.937789 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -606.978646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978646 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -182.597 Base-Backbone interact. energy: -0.320 local terms energy: -191.487478 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -593.085784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.085784 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.108 local terms energy: -178.771126 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -582.166797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166797 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.217 local terms energy: -172.184760 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -548.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.226151 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -148.384 Base-Backbone interact. energy: -2.234 local terms energy: -161.446721 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -469.566048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.566048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.566048 (E_RNA) where: Base-Base interactions energy: -318.142 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.405 local terms energy: -151.019324 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -37.195 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: 126 Temperature: 1.200000 Total energy: -450.497515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.497515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.497515 (E_RNA) where: Base-Base interactions energy: -303.624 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.063 local terms energy: -146.810164 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.058 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -425.912125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.912125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.912125 (E_RNA) where: Base-Base interactions energy: -271.184 where: short stacking energy: -116.151 Base-Backbone interact. energy: -0.512 local terms energy: -154.216051 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -403.187252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.187252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.187252 (E_RNA) where: Base-Base interactions energy: -262.417 where: short stacking energy: -109.972 Base-Backbone interact. energy: -0.983 local terms energy: -139.787037 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -24.848 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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -240.659521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.659521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.659521 (E_RNA) where: Base-Base interactions energy: -136.962 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.563 local terms energy: -103.134317 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -601.612805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.612805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.612805 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.495 local terms energy: -180.602745 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -605.089469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.089469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.089469 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -179.315 Base-Backbone interact. energy: -0.014 local terms energy: -191.185350 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -590.876048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876048 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.186 local terms energy: -173.689423 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -579.922319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922319 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -174.526 Base-Backbone interact. energy: 0.613 local terms energy: -166.845730 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -588.474299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474299 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.298 local terms energy: -184.429974 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -485.284354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.284354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.284354 (E_RNA) where: Base-Base interactions energy: -338.526 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.871 local terms energy: -145.886663 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -30.253 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -432.913978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.913978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.913978 (E_RNA) where: Base-Base interactions energy: -291.483 where: short stacking energy: -131.397 Base-Backbone interact. energy: -0.506 local terms energy: -140.924591 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -421.591514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.591514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.591514 (E_RNA) where: Base-Base interactions energy: -281.838 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.184 local terms energy: -139.569690 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -409.730748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.730748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.730748 (E_RNA) where: Base-Base interactions energy: -265.607 where: short stacking energy: -110.380 Base-Backbone interact. energy: 0.524 local terms energy: -144.647845 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -248.308318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.308318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.308318 (E_RNA) where: Base-Base interactions energy: -132.199 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.506 local terms energy: -115.603052 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -603.188936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.188936 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -180.922 Base-Backbone interact. energy: -0.234 local terms energy: -183.564652 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -25.057 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -577.651526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651526 (E_RNA) where: Base-Base interactions energy: -394.930 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.545 local terms energy: -182.176663 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -600.811785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.811785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811785 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -175.685 Base-Backbone interact. energy: -1.028 local terms energy: -175.969890 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -576.461120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461120 (E_RNA) where: Base-Base interactions energy: -391.380 where: short stacking energy: -174.482 Base-Backbone interact. energy: -0.695 local terms energy: -184.386519 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -549.712471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.712471 (E_RNA) where: Base-Base interactions energy: -385.581 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.011 local terms energy: -164.120969 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -43.646 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: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -476.087055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.087055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.087055 (E_RNA) where: Base-Base interactions energy: -333.967 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.451 local terms energy: -141.669162 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -432.660352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.660352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.660352 (E_RNA) where: Base-Base interactions energy: -295.379 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.180 local terms energy: -137.100918 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -427.943846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.943846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.943846 (E_RNA) where: Base-Base interactions energy: -285.694 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.450 local terms energy: -141.799603 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -392.564036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.564036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.564036 (E_RNA) where: Base-Base interactions energy: -258.170 where: short stacking energy: -112.743 Base-Backbone interact. energy: -2.190 local terms energy: -132.204066 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -27.829 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -243.671290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.671290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.671290 (E_RNA) where: Base-Base interactions energy: -128.962 where: short stacking energy: -78.434 Base-Backbone interact. energy: -0.431 local terms energy: -114.278304 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.529557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.529557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.529557 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -183.639 Base-Backbone interact. energy: 1.097 local terms energy: -195.963832 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -593.001388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001388 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.861 local terms energy: -175.714672 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.535 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -544.962152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962152 (E_RNA) where: Base-Base interactions energy: -386.714 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.341 local terms energy: -157.907243 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -41.481 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: 129 Temperature: 1.050000 Total energy: -568.398548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398548 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.430 local terms energy: -169.841735 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -566.140799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.140799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.140799 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.718 local terms energy: -171.663698 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -444.139124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.139124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.139124 (E_RNA) where: Base-Base interactions energy: -290.338 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.082 local terms energy: -153.718733 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -470.126149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.126149 (E_RNA) where: Base-Base interactions energy: -333.571 where: short stacking energy: -140.246 Base-Backbone interact. energy: 2.323 local terms energy: -138.877883 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -414.509137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.509137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.509137 (E_RNA) where: Base-Base interactions energy: -278.494 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.492 local terms energy: -135.522455 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -393.907215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.907215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.907215 (E_RNA) where: Base-Base interactions energy: -268.981 where: short stacking energy: -97.184 Base-Backbone interact. energy: 1.638 local terms energy: -126.564322 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -258.203358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.203358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.203358 (E_RNA) where: Base-Base interactions energy: -138.364 where: short stacking energy: -62.846 Base-Backbone interact. energy: 0.551 local terms energy: -120.390575 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -5.937 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: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -612.148415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.148415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.148415 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.011 local terms energy: -181.883094 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -25.257 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -606.535772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.535772 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -186.871 Base-Backbone interact. energy: -0.123 local terms energy: -186.458875 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -23.795 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -582.066139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.066139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066139 (E_RNA) where: Base-Base interactions energy: -406.311 where: short stacking energy: -177.060 Base-Backbone interact. energy: -0.019 local terms energy: -175.736340 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -570.367077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367077 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.874 local terms energy: -173.881561 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -22.000 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -573.730140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.730140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730140 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -177.477 Base-Backbone interact. energy: -0.467 local terms energy: -163.961342 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.928 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: 130 Temperature: 1.150000 Total energy: -456.508187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.508187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508187 (E_RNA) where: Base-Base interactions energy: -303.958 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.452 local terms energy: -152.098683 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -471.072416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.072416 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -134.696 Base-Backbone interact. energy: -0.932 local terms energy: -146.206020 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -422.265255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.265255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.265255 (E_RNA) where: Base-Base interactions energy: -287.575 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.947 local terms energy: -133.743083 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.577 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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -413.197164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.197164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197164 (E_RNA) where: Base-Base interactions energy: -274.470 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.392 local terms energy: -138.335460 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -234.700703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.700703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.700703 (E_RNA) where: Base-Base interactions energy: -120.860 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.246 local terms energy: -113.594845 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -13.970 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -613.366873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.366873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.366873 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.100 local terms energy: -190.385066 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.370 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -602.450292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450292 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -186.780 Base-Backbone interact. energy: -0.076 local terms energy: -178.712043 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -576.406239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406239 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.910 local terms energy: -171.370519 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -45.276 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -579.921242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.921242 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.241 local terms energy: -171.934646 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -555.508152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.508152 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.579 local terms energy: -162.520723 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -460.514017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.514017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.514017 (E_RNA) where: Base-Base interactions energy: -313.569 where: short stacking energy: -127.804 Base-Backbone interact. energy: -1.612 local terms energy: -145.332908 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -523.674402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.674402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.674402 (E_RNA) where: Base-Base interactions energy: -373.614 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.385 local terms energy: -149.675412 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -418.942944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.942944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.942944 (E_RNA) where: Base-Base interactions energy: -279.453 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.809 local terms energy: -138.681193 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -407.660390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.660390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.660390 (E_RNA) where: Base-Base interactions energy: -275.944 where: short stacking energy: -133.477 Base-Backbone interact. energy: 1.132 local terms energy: -132.847986 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.909 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -228.663522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.663522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.663522 (E_RNA) where: Base-Base interactions energy: -138.353 where: short stacking energy: -59.694 Base-Backbone interact. energy: 2.247 local terms energy: -92.557598 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -7.185 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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -613.679017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.679017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.679017 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -186.588 Base-Backbone interact. energy: -0.319 local terms energy: -188.143647 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -597.081665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081665 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -180.402 Base-Backbone interact. energy: -0.644 local terms energy: -173.832406 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -579.008770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008770 (E_RNA) where: Base-Base interactions energy: -402.311 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.039 local terms energy: -176.659481 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -560.741335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.741335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741335 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -162.933 Base-Backbone interact. energy: -1.062 local terms energy: -164.494616 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -570.300058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.300058 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.034 local terms energy: -183.239193 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -32.215 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -470.316794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.316794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316794 (E_RNA) where: Base-Base interactions energy: -326.671 where: short stacking energy: -135.115 Base-Backbone interact. energy: 0.225 local terms energy: -143.871008 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -31.226 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -526.807420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.807420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.807420 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -157.826 Base-Backbone interact. energy: 0.048 local terms energy: -142.633489 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -412.651389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.651389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.651389 (E_RNA) where: Base-Base interactions energy: -272.555 where: short stacking energy: -121.731 Base-Backbone interact. energy: -0.174 local terms energy: -139.922649 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -405.097042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.097042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.097042 (E_RNA) where: Base-Base interactions energy: -280.244 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.491 local terms energy: -124.361931 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -288.363736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.363736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.363736 (E_RNA) where: Base-Base interactions energy: -185.714 where: short stacking energy: -83.785 Base-Backbone interact. energy: 0.650 local terms energy: -103.300404 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -9.860 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -606.911822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.911822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911822 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -180.646 Base-Backbone interact. energy: -0.257 local terms energy: -187.908856 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -50.797 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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -594.482946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482946 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.014 local terms energy: -179.499759 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -594.693816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693816 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -181.378 Base-Backbone interact. energy: -0.192 local terms energy: -181.489671 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -24.137 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -543.933958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.933958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.933958 (E_RNA) where: Base-Base interactions energy: -376.266 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.150 local terms energy: -167.518163 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -50.877 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -566.805535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.805535 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.157 local terms energy: -167.802948 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.643 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -542.707106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.707106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707106 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.220 local terms energy: -158.637345 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -464.482329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.482329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.482329 (E_RNA) where: Base-Base interactions energy: -312.588 where: short stacking energy: -133.719 Base-Backbone interact. energy: -1.406 local terms energy: -150.488071 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.317 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -421.336851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.336851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.336851 (E_RNA) where: Base-Base interactions energy: -274.724 where: short stacking energy: -126.062 Base-Backbone interact. energy: -0.882 local terms energy: -145.731480 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -32.244 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -396.964967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.964967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.964967 (E_RNA) where: Base-Base interactions energy: -253.422 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.912 local terms energy: -142.631157 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -26.561 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -261.137638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.137638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.137638 (E_RNA) where: Base-Base interactions energy: -144.761 where: short stacking energy: -83.674 Base-Backbone interact. energy: -0.092 local terms energy: -116.285051 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -13.607 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.789338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789338 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -178.435 Base-Backbone interact. energy: -0.377 local terms energy: -185.026023 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -602.181945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181945 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -181.226 Base-Backbone interact. energy: -0.288 local terms energy: -188.864536 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -588.128012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128012 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -180.564 Base-Backbone interact. energy: -0.775 local terms energy: -178.486247 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -552.143163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143163 (E_RNA) where: Base-Base interactions energy: -389.248 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.097 local terms energy: -162.798253 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -547.400992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.400992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.400992 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -151.009 Base-Backbone interact. energy: -1.804 local terms energy: -168.260462 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -50.588 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -557.699592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699592 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.666 local terms energy: -161.606148 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -45.176 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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -470.539767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.539767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.539767 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -132.343 Base-Backbone interact. energy: 0.180 local terms energy: -161.955236 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -417.294652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.294652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.294652 (E_RNA) where: Base-Base interactions energy: -276.971 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.938 local terms energy: -139.386255 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -404.534190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.534190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.534190 (E_RNA) where: Base-Base interactions energy: -270.121 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.164 local terms energy: -134.248866 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -269.793264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.793264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.793264 (E_RNA) where: Base-Base interactions energy: -158.803 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.694 local terms energy: -110.296772 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -616.486588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.486588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.486588 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.198 local terms energy: -182.820521 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -54.546 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: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.823550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.823550 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -183.379 Base-Backbone interact. energy: -0.050 local terms energy: -191.693443 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -569.216024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.216024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216024 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -166.739 Base-Backbone interact. energy: 0.822 local terms energy: -172.494921 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -27.259 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -562.219375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.219375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219375 (E_RNA) where: Base-Base interactions energy: -390.491 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.756 local terms energy: -170.971635 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -556.688244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.688244 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.669 local terms energy: -166.497041 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -21.545 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -552.920932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.920932 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.332 local terms energy: -167.513892 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -47.219 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -457.905180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.905180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.905180 (E_RNA) where: Base-Base interactions energy: -313.054 where: short stacking energy: -137.061 Base-Backbone interact. energy: -0.179 local terms energy: -144.671732 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -401.040694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.040694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.040694 (E_RNA) where: Base-Base interactions energy: -280.653 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.253 local terms energy: -120.135216 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -403.912477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.912477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.912477 (E_RNA) where: Base-Base interactions energy: -273.875 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.259 local terms energy: -129.778962 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -255.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.852921 (E_RNA) where: Base-Base interactions energy: -158.056 where: short stacking energy: -69.426 Base-Backbone interact. energy: 1.012 local terms energy: -98.808887 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -609.174059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.174059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174059 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.139 local terms energy: -190.099474 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -602.750346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.750346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750346 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.354 local terms energy: -186.428548 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -50.317 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -595.052992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052992 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -180.608 Base-Backbone interact. energy: -0.207 local terms energy: -186.706032 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -26.480 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -568.140448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140448 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -158.387 Base-Backbone interact. energy: 1.850 local terms energy: -169.373352 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.658 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -559.016326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016326 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.686 local terms energy: -166.638247 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.609 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -567.927632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927632 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.426 local terms energy: -170.355374 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -450.881399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.881399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.881399 (E_RNA) where: Base-Base interactions energy: -321.983 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.207 local terms energy: -128.691517 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -414.811667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.811667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.811667 (E_RNA) where: Base-Base interactions energy: -282.005 where: short stacking energy: -130.124 Base-Backbone interact. energy: 0.506 local terms energy: -133.313127 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -423.613718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.613718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.613718 (E_RNA) where: Base-Base interactions energy: -283.305 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.548 local terms energy: -139.760792 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -244.429124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.429124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.429124 (E_RNA) where: Base-Base interactions energy: -142.187 where: short stacking energy: -78.214 Base-Backbone interact. energy: -0.554 local terms energy: -101.687848 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -602.367330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.367330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367330 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -169.892 Base-Backbone interact. energy: 0.858 local terms energy: -191.312239 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -51.806 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -598.439368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.439368 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -186.055 Base-Backbone interact. energy: -0.075 local terms energy: -181.858593 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -51.275 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: 137 Temperature: 1.000000 Total energy: -592.544708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544708 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.360 local terms energy: -187.404976 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -26.860 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -577.762592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762592 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -170.873 Base-Backbone interact. energy: -1.030 local terms energy: -171.337858 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -571.469816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.469816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469816 (E_RNA) where: Base-Base interactions energy: -406.976 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.533 local terms energy: -163.960909 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -571.160059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160059 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.789 local terms energy: -173.671512 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -468.377713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.377713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.377713 (E_RNA) where: Base-Base interactions energy: -313.391 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.154 local terms energy: -154.832346 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -34.828 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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -414.851091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.851091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.851091 (E_RNA) where: Base-Base interactions energy: -282.640 where: short stacking energy: -119.264 Base-Backbone interact. energy: 0.952 local terms energy: -133.163252 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -422.603757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.603757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.603757 (E_RNA) where: Base-Base interactions energy: -281.941 where: short stacking energy: -127.381 Base-Backbone interact. energy: -0.551 local terms energy: -140.111459 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -216.391362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.391362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.391362 (E_RNA) where: Base-Base interactions energy: -120.621 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.341 local terms energy: -95.429396 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -618.644343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.644343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.644343 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -188.648 Base-Backbone interact. energy: -0.488 local terms energy: -191.411468 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -58.828 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: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -586.069139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069139 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.172 local terms energy: -177.191784 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.945 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: 138 Temperature: 1.000000 Total energy: -584.444552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444552 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.495 local terms energy: -165.483219 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -570.321197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321197 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -167.790 Base-Backbone interact. energy: 0.882 local terms energy: -168.310674 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -561.384287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.384287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384287 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -172.602 Base-Backbone interact. energy: 0.994 local terms energy: -161.535525 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.582 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: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -540.825089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825089 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -150.980 Base-Backbone interact. energy: -1.229 local terms energy: -158.701007 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -450.327746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.327746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.327746 (E_RNA) where: Base-Base interactions energy: -320.727 where: short stacking energy: -134.085 Base-Backbone interact. energy: 1.557 local terms energy: -131.157173 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -426.170925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.170925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.170925 (E_RNA) where: Base-Base interactions energy: -300.854 where: short stacking energy: -120.903 Base-Backbone interact. energy: -0.140 local terms energy: -125.177433 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -30.191 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -402.968856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.968856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.968856 (E_RNA) where: Base-Base interactions energy: -273.207 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.298 local terms energy: -129.463153 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -218.359802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.359802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.359802 (E_RNA) where: Base-Base interactions energy: -116.917 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.654 local terms energy: -100.788611 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: 3.125 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -605.165536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.165536 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -181.009 Base-Backbone interact. energy: -0.893 local terms energy: -191.222235 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -56.325 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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -598.932795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932795 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.018 local terms energy: -181.573712 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -47.920 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -589.800796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800796 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.019 local terms energy: -175.542222 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -57.255 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -578.946275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.946275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946275 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.636 local terms energy: -187.532660 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -57.067 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -565.543400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543400 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.448 local terms energy: -165.321703 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -555.730871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730871 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.381 local terms energy: -166.625022 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -465.096162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.096162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.096162 (E_RNA) where: Base-Base interactions energy: -317.874 where: short stacking energy: -137.388 Base-Backbone interact. energy: 0.118 local terms energy: -147.340310 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -36.907 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -414.575284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.575284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.575284 (E_RNA) where: Base-Base interactions energy: -277.434 where: short stacking energy: -119.190 Base-Backbone interact. energy: 0.130 local terms energy: -137.272054 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -409.995391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.995391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.995391 (E_RNA) where: Base-Base interactions energy: -282.366 where: short stacking energy: -113.293 Base-Backbone interact. energy: -0.824 local terms energy: -126.804846 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -148.346601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.346601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.346601 (E_RNA) where: Base-Base interactions energy: -52.198 where: short stacking energy: -37.899 Base-Backbone interact. energy: 2.218 local terms energy: -98.367304 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: 3.258 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -598.826182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826182 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -185.290 Base-Backbone interact. energy: 3.840 local terms energy: -183.417542 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -54.039 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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -589.365288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365288 (E_RNA) where: Base-Base interactions energy: -408.178 where: short stacking energy: -163.867 Base-Backbone interact. energy: 0.489 local terms energy: -181.675959 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -26.340 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -590.962856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962856 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -180.475 Base-Backbone interact. energy: -0.675 local terms energy: -187.813050 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -53.080 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -589.368189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.368189 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -188.346 Base-Backbone interact. energy: -0.064 local terms energy: -171.753745 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -569.782456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.782456 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.936 local terms energy: -171.277585 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -551.356684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356684 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.057 local terms energy: -167.804893 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.590 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -466.504487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.504487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.504487 (E_RNA) where: Base-Base interactions energy: -319.709 where: short stacking energy: -139.066 Base-Backbone interact. energy: -1.118 local terms energy: -145.676697 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -401.853857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.853857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.853857 (E_RNA) where: Base-Base interactions energy: -261.176 where: short stacking energy: -123.494 Base-Backbone interact. energy: -0.276 local terms energy: -140.401222 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -407.662486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.662486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.662486 (E_RNA) where: Base-Base interactions energy: -269.804 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.947 local terms energy: -136.911697 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -165.260703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.260703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.260703 (E_RNA) where: Base-Base interactions energy: -72.254 where: short stacking energy: -51.688 Base-Backbone interact. energy: 5.466 local terms energy: -98.473015 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -603.872344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872344 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -183.533 Base-Backbone interact. energy: -0.168 local terms energy: -180.617368 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -590.341786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.341786 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.596 local terms energy: -185.381538 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -589.127287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127287 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.280 local terms energy: -181.497120 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -566.105833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105833 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.595 local terms energy: -172.428627 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -596.195908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.195908 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -183.237 Base-Backbone interact. energy: -0.618 local terms energy: -177.374069 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -572.731277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.731277 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.389 local terms energy: -167.651195 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -469.628925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.628925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.628925 (E_RNA) where: Base-Base interactions energy: -321.191 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.772 local terms energy: -147.666647 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -22.343 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -419.329400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.329400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.329400 (E_RNA) where: Base-Base interactions energy: -290.167 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.979 local terms energy: -128.183510 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -401.042479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.042479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.042479 (E_RNA) where: Base-Base interactions energy: -273.932 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.488 local terms energy: -126.622383 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -25.189 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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -160.171156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.171156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.171156 (E_RNA) where: Base-Base interactions energy: -69.125 where: short stacking energy: -40.904 Base-Backbone interact. energy: -1.489 local terms energy: -89.556940 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: 6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -618.730379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.730379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.730379 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -189.519 Base-Backbone interact. energy: -0.103 local terms energy: -182.235594 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -592.004028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.004028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004028 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.289 local terms energy: -174.431489 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -603.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622164 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.388 local terms energy: -179.162870 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -571.200822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200822 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.811 local terms energy: -171.632722 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -561.503590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503590 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.334 local terms energy: -167.942135 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -24.414 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -566.943867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943867 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.607 local terms energy: -166.531799 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -462.737300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.737300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.737300 (E_RNA) where: Base-Base interactions energy: -320.330 where: short stacking energy: -133.790 Base-Backbone interact. energy: -1.230 local terms energy: -141.177946 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -29.579 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -416.672189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.672189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.672189 (E_RNA) where: Base-Base interactions energy: -284.619 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.363 local terms energy: -131.690490 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -398.745510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.745510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.745510 (E_RNA) where: Base-Base interactions energy: -270.001 where: short stacking energy: -112.304 Base-Backbone interact. energy: 1.213 local terms energy: -129.956964 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -18.868 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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -168.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.008971 (E_RNA) where: Base-Base interactions energy: -71.864 where: short stacking energy: -43.771 Base-Backbone interact. energy: -1.068 local terms energy: -95.077139 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -620.884108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.884108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.884108 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.002 local terms energy: -189.623366 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -585.828986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828986 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.023 local terms energy: -178.406017 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -46.062 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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -579.258328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258328 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.460 local terms energy: -161.275062 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -52.565 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -580.709919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709919 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.303 local terms energy: -174.446753 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -53.867 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -563.787937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787937 (E_RNA) where: Base-Base interactions energy: -391.896 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.696 local terms energy: -171.196058 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -567.535937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.535937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535937 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -167.628 Base-Backbone interact. energy: 0.040 local terms energy: -181.074032 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -54.100 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -443.920695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.920695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.920695 (E_RNA) where: Base-Base interactions energy: -297.145 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.689 local terms energy: -146.087178 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.789 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -412.655324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.655324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.655324 (E_RNA) where: Base-Base interactions energy: -270.446 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.027 local terms energy: -142.182203 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -30.671 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -425.245983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.245983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.245983 (E_RNA) where: Base-Base interactions energy: -280.903 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.521 local terms energy: -143.821778 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -35.666 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: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -166.275380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.275380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.275380 (E_RNA) where: Base-Base interactions energy: -72.812 where: short stacking energy: -54.952 Base-Backbone interact. energy: -0.094 local terms energy: -93.368676 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -7.279 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: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -602.763593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763593 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -180.458 Base-Backbone interact. energy: -0.247 local terms energy: -176.841390 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -594.137631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137631 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -173.952 Base-Backbone interact. energy: -1.404 local terms energy: -189.758525 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -58.570 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -592.190209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190209 (E_RNA) where: Base-Base interactions energy: -405.126 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.079 local terms energy: -186.985992 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -570.713957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713957 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -163.833 Base-Backbone interact. energy: 1.900 local terms energy: -155.882784 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -558.850626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850626 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.426 local terms energy: -157.300769 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -46.286 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -569.100480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100480 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.009 local terms energy: -175.175375 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -431.829254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.829254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.829254 (E_RNA) where: Base-Base interactions energy: -302.065 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.243 local terms energy: -129.521454 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -20.729 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -372.452818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.452818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.452818 (E_RNA) where: Base-Base interactions energy: -245.365 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.318 local terms energy: -126.770590 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -420.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.208929 (E_RNA) where: Base-Base interactions energy: -281.710 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.377 local terms energy: -138.121879 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -156.353802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.353802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.353802 (E_RNA) where: Base-Base interactions energy: -61.925 where: short stacking energy: -36.424 Base-Backbone interact. energy: -1.927 local terms energy: -92.501925 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: 2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -600.779028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779028 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -175.821 Base-Backbone interact. energy: -0.643 local terms energy: -181.595433 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.641988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641988 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.116 local terms energy: -181.506959 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -590.378553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378553 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.010 local terms energy: -183.385898 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -591.642545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642545 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -170.684 Base-Backbone interact. energy: 0.396 local terms energy: -175.972562 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.986 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -561.028772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.028772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.028772 (E_RNA) where: Base-Base interactions energy: -388.820 where: short stacking energy: -161.586 Base-Backbone interact. energy: -1.299 local terms energy: -170.909954 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -22.676 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -536.562459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.562459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.562459 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.754 local terms energy: -156.796991 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -18.794 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -445.343196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.343196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.343196 (E_RNA) where: Base-Base interactions energy: -301.652 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.172 local terms energy: -143.518871 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -421.044011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.044011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.044011 (E_RNA) where: Base-Base interactions energy: -279.827 where: short stacking energy: -118.716 Base-Backbone interact. energy: -1.633 local terms energy: -139.583929 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -383.503021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.503021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.503021 (E_RNA) where: Base-Base interactions energy: -261.556 where: short stacking energy: -111.038 Base-Backbone interact. energy: 0.342 local terms energy: -122.289147 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -150.842410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.842410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.842410 (E_RNA) where: Base-Base interactions energy: -44.741 where: short stacking energy: -31.501 Base-Backbone interact. energy: 1.722 local terms energy: -107.823133 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -613.125201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.125201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.125201 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.527 local terms energy: -185.513852 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -54.550 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -592.269024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.269024 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.849 local terms energy: -185.671420 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -591.427129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.427129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.427129 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.053 local terms energy: -171.640613 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.936 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -576.717187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717187 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -177.805 Base-Backbone interact. energy: -0.103 local terms energy: -165.690284 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -554.888239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888239 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -158.555 Base-Backbone interact. energy: 0.259 local terms energy: -157.867583 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -44.132 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -545.050327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.050327 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.186 local terms energy: -138.084708 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -45.939 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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -437.137415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.137415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.137415 (E_RNA) where: Base-Base interactions energy: -294.548 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.779 local terms energy: -141.811093 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.521 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -416.494682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.494682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.494682 (E_RNA) where: Base-Base interactions energy: -271.997 where: short stacking energy: -121.514 Base-Backbone interact. energy: -1.332 local terms energy: -143.165748 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -353.197718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.197718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.197718 (E_RNA) where: Base-Base interactions energy: -224.977 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.310 local terms energy: -127.910735 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -24.004 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -182.348344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.348344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.348344 (E_RNA) where: Base-Base interactions energy: -77.374 where: short stacking energy: -44.518 Base-Backbone interact. energy: -1.371 local terms energy: -103.603581 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.078816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.078816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.078816 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -183.833 Base-Backbone interact. energy: -0.401 local terms energy: -188.080219 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -604.966960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966960 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.355 local terms energy: -186.173842 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -26.067 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -579.040681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040681 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.123 local terms energy: -177.727272 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -43.473 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -582.426316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.426316 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -182.189 Base-Backbone interact. energy: -0.594 local terms energy: -173.816514 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -54.639 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -568.099195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.099195 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.092 local terms energy: -167.373511 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -564.870937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870937 (E_RNA) where: Base-Base interactions energy: -391.886 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.021 local terms energy: -172.963488 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -51.312 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -436.408369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.408369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.408369 (E_RNA) where: Base-Base interactions energy: -288.935 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.143 local terms energy: -147.330807 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -33.365 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: 147 Temperature: 1.250000 Total energy: -419.231819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.231819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.231819 (E_RNA) where: Base-Base interactions energy: -273.339 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.403 local terms energy: -145.489415 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -349.789719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.789719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.789719 (E_RNA) where: Base-Base interactions energy: -225.273 where: short stacking energy: -95.239 Base-Backbone interact. energy: -0.327 local terms energy: -124.189695 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -174.371070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.371070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.371070 (E_RNA) where: Base-Base interactions energy: -63.551 where: short stacking energy: -32.994 Base-Backbone interact. energy: -2.265 local terms energy: -108.555125 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: 8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -597.791306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.791306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791306 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -182.623 Base-Backbone interact. energy: -1.259 local terms energy: -186.260374 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -595.871459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871459 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.007 local terms energy: -186.345523 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.466 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -588.213726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213726 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -167.281 Base-Backbone interact. energy: -1.177 local terms energy: -177.453302 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -50.977 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -565.171562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.171562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.171562 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -165.724 Base-Backbone interact. energy: -1.121 local terms energy: -162.259139 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -50.617 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -562.034062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.034062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034062 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.031 local terms energy: -170.941149 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -569.628222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.628222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628222 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.215 local terms energy: -167.726846 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -423.062688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.062688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.062688 (E_RNA) where: Base-Base interactions energy: -286.819 where: short stacking energy: -118.162 Base-Backbone interact. energy: 2.063 local terms energy: -138.306594 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -25.544 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -421.186634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.186634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.186634 (E_RNA) where: Base-Base interactions energy: -284.004 where: short stacking energy: -117.928 Base-Backbone interact. energy: -0.454 local terms energy: -136.729286 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -389.064508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.064508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.064508 (E_RNA) where: Base-Base interactions energy: -253.244 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.010 local terms energy: -135.809895 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -194.516262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.516262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.516262 (E_RNA) where: Base-Base interactions energy: -97.638 where: short stacking energy: -55.638 Base-Backbone interact. energy: -0.478 local terms energy: -96.400443 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -4.561 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -602.387554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.387554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.387554 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -182.152 Base-Backbone interact. energy: -1.319 local terms energy: -185.907057 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -58.523 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.783070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783070 (E_RNA) where: Base-Base interactions energy: -415.048 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.048 local terms energy: -185.687449 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -588.058309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.058309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.058309 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.759 local terms energy: -167.219726 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -571.463313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.463313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.463313 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.701 local terms energy: -165.996416 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -563.662299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662299 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.503 local terms energy: -159.851220 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -46.724 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -554.452622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452622 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.307 local terms energy: -163.979747 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -45.226 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -441.921005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.921005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.921005 (E_RNA) where: Base-Base interactions energy: -285.133 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.820 local terms energy: -155.968552 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -40.370 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -420.710561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.710561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.710561 (E_RNA) where: Base-Base interactions energy: -275.603 where: short stacking energy: -121.313 Base-Backbone interact. energy: -1.422 local terms energy: -143.685203 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -417.824102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.824102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.824102 (E_RNA) where: Base-Base interactions energy: -273.395 where: short stacking energy: -117.029 Base-Backbone interact. energy: -0.085 local terms energy: -144.344636 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -33.242 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -199.289736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.289736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.289736 (E_RNA) where: Base-Base interactions energy: -108.314 where: short stacking energy: -66.774 Base-Backbone interact. energy: 1.514 local terms energy: -92.489120 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -619.323390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.323390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.323390 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -186.886 Base-Backbone interact. energy: -0.178 local terms energy: -191.167055 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -598.006247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.006247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006247 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.241 local terms energy: -185.268886 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -50.721 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -580.966993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966993 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -160.165 Base-Backbone interact. energy: -1.141 local terms energy: -186.483432 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -575.173775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173775 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -159.650 Base-Backbone interact. energy: -1.031 local terms energy: -176.237696 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -23.483 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -559.244545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244545 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -169.374 Base-Backbone interact. energy: 2.793 local terms energy: -167.037885 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.076 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -566.674181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674181 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -174.507 Base-Backbone interact. energy: -0.157 local terms energy: -165.034707 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -435.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.756243 (E_RNA) where: Base-Base interactions energy: -286.757 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.191 local terms energy: -148.808252 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -428.966756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.966756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.966756 (E_RNA) where: Base-Base interactions energy: -288.125 where: short stacking energy: -125.721 Base-Backbone interact. energy: 1.704 local terms energy: -142.545186 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -420.816706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.816706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.816706 (E_RNA) where: Base-Base interactions energy: -284.087 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.694 local terms energy: -136.035660 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -186.552676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.552676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.552676 (E_RNA) where: Base-Base interactions energy: -91.303 where: short stacking energy: -58.211 Base-Backbone interact. energy: -1.643 local terms energy: -93.607231 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -615.592078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.592078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.592078 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -189.747 Base-Backbone interact. energy: -0.019 local terms energy: -193.392736 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.404259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.404259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.404259 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -180.868 Base-Backbone interact. energy: -0.984 local terms energy: -170.375904 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.984 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: 151 Temperature: 1.000000 Total energy: -588.223021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.223021 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.262 local terms energy: -166.455901 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -43.460 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -570.944042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944042 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.301 local terms energy: -168.808503 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.455 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -573.784981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784981 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.198 local terms energy: -174.030031 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -53.124 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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -560.081753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081753 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.933 local terms energy: -165.715308 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -439.389666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.389666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.389666 (E_RNA) where: Base-Base interactions energy: -297.703 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.493 local terms energy: -141.193686 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.615 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -434.154181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.154181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.154181 (E_RNA) where: Base-Base interactions energy: -288.928 where: short stacking energy: -127.355 Base-Backbone interact. energy: -1.544 local terms energy: -143.682622 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -28.094 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -412.331907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.331907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.331907 (E_RNA) where: Base-Base interactions energy: -281.830 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.546 local terms energy: -129.955902 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -164.548737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.548737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.548737 (E_RNA) where: Base-Base interactions energy: -46.479 where: short stacking energy: -36.405 Base-Backbone interact. energy: -0.830 local terms energy: -117.239741 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -609.221109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.221109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.221109 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -180.451 Base-Backbone interact. energy: -0.348 local terms energy: -186.523806 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -608.017813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.017813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.017813 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -182.236 Base-Backbone interact. energy: -0.946 local terms energy: -190.225588 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -582.554964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554964 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.407 local terms energy: -168.277496 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -568.339241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.339241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339241 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.481 local terms energy: -172.544502 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -25.586 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: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -569.735444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735444 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.570 local terms energy: -172.723631 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -26.163 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -554.928669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.928669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.928669 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.751 local terms energy: -163.305872 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -418.921815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.921815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.921815 (E_RNA) where: Base-Base interactions energy: -273.319 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.505 local terms energy: -145.098170 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -428.894896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.894896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.894896 (E_RNA) where: Base-Base interactions energy: -293.626 where: short stacking energy: -131.577 Base-Backbone interact. energy: -0.437 local terms energy: -134.831887 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -398.627018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.627018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.627018 (E_RNA) where: Base-Base interactions energy: -266.970 where: short stacking energy: -102.745 Base-Backbone interact. energy: -0.982 local terms energy: -130.675182 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -182.368381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.368381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.368381 (E_RNA) where: Base-Base interactions energy: -82.533 where: short stacking energy: -50.490 Base-Backbone interact. energy: 0.311 local terms energy: -100.146287 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -618.650422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.650422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.650422 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -182.736 Base-Backbone interact. energy: -1.906 local terms energy: -185.354210 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -597.485755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485755 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -186.693 Base-Backbone interact. energy: -0.254 local terms energy: -184.310533 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -28.629 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -580.837207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837207 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -178.550 Base-Backbone interact. energy: -0.013 local terms energy: -171.604154 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -580.123475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123475 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.042 local terms energy: -173.552060 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -561.581358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581358 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -177.079 Base-Backbone interact. energy: 0.083 local terms energy: -148.105400 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -564.037439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037439 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.856 local terms energy: -169.177267 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -442.232112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.232112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.232112 (E_RNA) where: Base-Base interactions energy: -304.805 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.281 local terms energy: -137.146627 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -421.158740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.158740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.158740 (E_RNA) where: Base-Base interactions energy: -292.708 where: short stacking energy: -138.259 Base-Backbone interact. energy: 1.121 local terms energy: -129.572325 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -406.759793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.759793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.759793 (E_RNA) where: Base-Base interactions energy: -269.542 where: short stacking energy: -120.888 Base-Backbone interact. energy: 2.006 local terms energy: -139.224396 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -243.262898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.262898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.262898 (E_RNA) where: Base-Base interactions energy: -135.354 where: short stacking energy: -78.830 Base-Backbone interact. energy: -0.831 local terms energy: -107.078328 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -603.166134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166134 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -176.699 Base-Backbone interact. energy: -0.032 local terms energy: -194.216602 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.405492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405492 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -179.830 Base-Backbone interact. energy: -0.005 local terms energy: -180.024212 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -27.080 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: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -578.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876286 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -163.529 Base-Backbone interact. energy: -1.045 local terms energy: -185.355401 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -560.746816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746816 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.099 local terms energy: -153.396915 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -561.419927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419927 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.216 local terms energy: -167.282618 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -25.631 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -561.036311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.036311 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.038 local terms energy: -172.949310 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -435.005928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.005928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.005928 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -121.744 Base-Backbone interact. energy: 1.082 local terms energy: -146.619651 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -423.920522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.920522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.920522 (E_RNA) where: Base-Base interactions energy: -276.309 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.504 local terms energy: -147.107960 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -406.207893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.207893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.207893 (E_RNA) where: Base-Base interactions energy: -275.159 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.315 local terms energy: -130.734550 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -242.832325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.832325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.832325 (E_RNA) where: Base-Base interactions energy: -138.748 where: short stacking energy: -65.281 Base-Backbone interact. energy: 2.143 local terms energy: -106.227276 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.573535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573535 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -185.342 Base-Backbone interact. energy: -0.850 local terms energy: -190.792644 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -56.222 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -609.705189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.705189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.705189 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -185.811 Base-Backbone interact. energy: -0.258 local terms energy: -198.528252 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -575.575660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575660 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.289 local terms energy: -182.399793 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -575.744939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.744939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.744939 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -164.705 Base-Backbone interact. energy: 0.032 local terms energy: -169.060406 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -45.713 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -558.733645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733645 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.102 local terms energy: -165.950945 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.642 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: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -550.774822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774822 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -156.357 Base-Backbone interact. energy: 1.168 local terms energy: -169.130924 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -445.818382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.818382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.818382 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.752 local terms energy: -138.109452 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -404.517170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.517170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.517170 (E_RNA) where: Base-Base interactions energy: -273.303 where: short stacking energy: -114.624 Base-Backbone interact. energy: 0.948 local terms energy: -132.162306 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -25.612 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -409.835377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.835377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.835377 (E_RNA) where: Base-Base interactions energy: -263.901 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.363 local terms energy: -145.570905 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -285.464702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.464702 (E_RNA) where: Base-Base interactions energy: -175.612 where: short stacking energy: -86.042 Base-Backbone interact. energy: -0.602 local terms energy: -109.250706 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -12.091 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -618.216470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.216470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.216470 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -182.168 Base-Backbone interact. energy: -0.229 local terms energy: -191.059619 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -606.629331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.629331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.629331 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.838 local terms energy: -187.503899 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -572.288594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288594 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.502 local terms energy: -168.832231 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -578.579201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.579201 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.253 local terms energy: -174.069279 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -53.140 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: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -568.838549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.838549 (E_RNA) where: Base-Base interactions energy: -390.266 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.642 local terms energy: -177.931167 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -553.179778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.179778 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.736 local terms energy: -168.263928 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.256 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -450.188043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.188043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.188043 (E_RNA) where: Base-Base interactions energy: -304.318 where: short stacking energy: -123.187 Base-Backbone interact. energy: -1.450 local terms energy: -144.419111 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -424.641211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.641211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.641211 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -127.506 Base-Backbone interact. energy: -0.909 local terms energy: -139.922361 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -407.879823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.879823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.879823 (E_RNA) where: Base-Base interactions energy: -283.196 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.223 local terms energy: -124.461405 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -305.175729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.175729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.175729 (E_RNA) where: Base-Base interactions energy: -186.271 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.287 local terms energy: -118.617361 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -606.377401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.377401 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -182.048 Base-Backbone interact. energy: -0.857 local terms energy: -180.272151 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -592.855952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.855952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855952 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.427 local terms energy: -174.890494 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -591.065669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065669 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.115 local terms energy: -184.392297 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -579.505745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505745 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -178.266 Base-Backbone interact. energy: 1.520 local terms energy: -166.329936 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -567.348225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348225 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.116 local terms energy: -164.839922 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -558.985781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985781 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.248 local terms energy: -167.704827 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -47.752 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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -441.654052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.654052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654052 (E_RNA) where: Base-Base interactions energy: -293.794 where: short stacking energy: -114.186 Base-Backbone interact. energy: 0.563 local terms energy: -148.422705 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -454.807933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.807933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.807933 (E_RNA) where: Base-Base interactions energy: -310.899 where: short stacking energy: -123.709 Base-Backbone interact. energy: -0.204 local terms energy: -143.704201 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -395.133856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.133856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.133856 (E_RNA) where: Base-Base interactions energy: -267.994 where: short stacking energy: -120.629 Base-Backbone interact. energy: 0.237 local terms energy: -127.376330 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -342.009134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.009134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.009134 (E_RNA) where: Base-Base interactions energy: -220.761 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.200 local terms energy: -121.047985 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -602.172448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.172448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172448 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -181.971 Base-Backbone interact. energy: -0.224 local terms energy: -183.988512 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -25.551 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -590.279005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.279005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279005 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.417 local terms energy: -174.442318 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -54.107 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -580.318740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318740 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.047 local terms energy: -176.353911 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -55.501 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -576.430063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430063 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.222 local terms energy: -175.984957 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.090 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -556.337181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.337181 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.134 local terms energy: -157.799049 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -569.710559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.710559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710559 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -168.890 Base-Backbone interact. energy: 0.243 local terms energy: -168.437332 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.973 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -439.601211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.601211 (E_RNA) where: Base-Base interactions energy: -296.519 where: short stacking energy: -124.855 Base-Backbone interact. energy: -0.423 local terms energy: -142.659069 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -416.955294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.955294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.955294 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -133.112 Base-Backbone interact. energy: -0.163 local terms energy: -128.163392 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -372.113816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.113816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.113816 (E_RNA) where: Base-Base interactions energy: -233.414 where: short stacking energy: -106.609 Base-Backbone interact. energy: -0.195 local terms energy: -138.504609 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -416.341275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.341275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.341275 (E_RNA) where: Base-Base interactions energy: -277.800 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.950 local terms energy: -137.590734 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -595.356163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356163 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.816 local terms energy: -184.213672 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.621 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -597.401018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401018 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -183.211 Base-Backbone interact. energy: -1.202 local terms energy: -184.741787 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -567.466943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466943 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.071 local terms energy: -160.591441 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -573.860974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860974 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -171.834 Base-Backbone interact. energy: -1.981 local terms energy: -166.895981 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -564.277280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.277280 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -160.924 Base-Backbone interact. energy: -1.592 local terms energy: -160.600449 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -545.340760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340760 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.499 local terms energy: -156.168356 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -429.170864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.170864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.170864 (E_RNA) where: Base-Base interactions energy: -284.119 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.603 local terms energy: -144.448556 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -423.580627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.580627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.580627 (E_RNA) where: Base-Base interactions energy: -277.074 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.455 local terms energy: -146.052347 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -354.262093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.262093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.262093 (E_RNA) where: Base-Base interactions energy: -223.495 where: short stacking energy: -97.373 Base-Backbone interact. energy: -0.127 local terms energy: -130.640609 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -401.180070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.180070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.180070 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -110.390 Base-Backbone interact. energy: -0.427 local terms energy: -133.361011 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -603.473072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473072 (E_RNA) where: Base-Base interactions energy: -423.613 where: short stacking energy: -187.535 Base-Backbone interact. energy: -0.220 local terms energy: -179.639728 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -56.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -585.940726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940726 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.618 local terms energy: -177.257099 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -588.724344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724344 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -164.578 Base-Backbone interact. energy: -1.200 local terms energy: -174.061385 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -571.088943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.088943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088943 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.538 local terms energy: -175.761728 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.437 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -560.844989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.844989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844989 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.256 local terms energy: -170.111539 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -27.699 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -552.253933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.253933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.253933 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.559 local terms energy: -154.257232 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -428.114480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.114480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.114480 (E_RNA) where: Base-Base interactions energy: -303.549 where: short stacking energy: -122.495 Base-Backbone interact. energy: 0.260 local terms energy: -124.825724 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -418.388271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.388271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.388271 (E_RNA) where: Base-Base interactions energy: -279.496 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.113 local terms energy: -138.779526 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -397.569897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.569897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.569897 (E_RNA) where: Base-Base interactions energy: -271.900 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.245 local terms energy: -125.424810 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -347.159940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.159940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.159940 (E_RNA) where: Base-Base interactions energy: -212.164 where: short stacking energy: -97.435 Base-Backbone interact. energy: 1.194 local terms energy: -136.190367 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -22.069 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -616.150611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.150611 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -190.702 Base-Backbone interact. energy: -0.220 local terms energy: -194.333371 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -594.911090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911090 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.577 local terms energy: -188.535432 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -52.450 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -579.386336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.386336 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.310 local terms energy: -175.972538 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.691 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: 161 Temperature: 1.050000 Total energy: -579.857032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.857032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857032 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -153.643 Base-Backbone interact. energy: -1.730 local terms energy: -172.665494 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -46.408 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: 161 Temperature: 1.100000 Total energy: -576.277402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277402 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.092 local terms energy: -171.570114 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -554.576922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.576922 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.595 local terms energy: -164.086558 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -448.542775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.542775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.542775 (E_RNA) where: Base-Base interactions energy: -299.878 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.132 local terms energy: -148.532876 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -440.461427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.461427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.461427 (E_RNA) where: Base-Base interactions energy: -294.264 where: short stacking energy: -131.658 Base-Backbone interact. energy: -0.505 local terms energy: -145.691907 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -29.507 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -408.142660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.142660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.142660 (E_RNA) where: Base-Base interactions energy: -273.615 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.479 local terms energy: -134.047902 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -26.706 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: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -354.572786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.572786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.572786 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -93.245 Base-Backbone interact. energy: -0.387 local terms energy: -126.778497 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -612.923133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.923133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.923133 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.970 local terms energy: -188.336320 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -56.010 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -597.188987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.188987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188987 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -186.859 Base-Backbone interact. energy: -0.215 local terms energy: -172.656784 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -586.657596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.657596 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -171.395 Base-Backbone interact. energy: 0.299 local terms energy: -173.005480 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -566.998936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998936 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.094 local terms energy: -160.327280 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.435 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -574.263070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.263070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263070 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.021 local terms energy: -166.439977 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -551.970059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.970059 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.155 local terms energy: -169.882714 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.801 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: 162 Temperature: 1.200000 Total energy: -428.789393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.789393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.789393 (E_RNA) where: Base-Base interactions energy: -286.236 where: short stacking energy: -128.184 Base-Backbone interact. energy: -1.835 local terms energy: -140.718904 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -419.520744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.520744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.520744 (E_RNA) where: Base-Base interactions energy: -272.194 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.250 local terms energy: -147.077262 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.322 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -407.085455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.085455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.085455 (E_RNA) where: Base-Base interactions energy: -273.942 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.214 local terms energy: -132.928980 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -362.590943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.590943 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -106.581 Base-Backbone interact. energy: -1.443 local terms energy: -114.623267 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -603.193690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193690 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -186.223 Base-Backbone interact. energy: -0.141 local terms energy: -191.617206 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -603.999156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.999156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999156 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.191 local terms energy: -169.210303 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -45.093 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: 163 Temperature: 1.000000 Total energy: -594.684050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.684050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684050 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.732 local terms energy: -179.357308 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -566.403320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.403320 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -154.142 Base-Backbone interact. energy: 0.569 local terms energy: -175.612983 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -44.039 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -574.724112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.724112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.724112 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.458 local terms energy: -176.857868 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.693 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -562.038409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038409 (E_RNA) where: Base-Base interactions energy: -405.380 where: short stacking energy: -163.373 Base-Backbone interact. energy: 0.582 local terms energy: -157.240582 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -48.224 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: 163 Temperature: 1.200000 Total energy: -431.547299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.547299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.547299 (E_RNA) where: Base-Base interactions energy: -286.931 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.467 local terms energy: -144.149435 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -406.039803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.039803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.039803 (E_RNA) where: Base-Base interactions energy: -271.621 where: short stacking energy: -116.744 Base-Backbone interact. energy: 1.548 local terms energy: -135.967436 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -419.107976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.107976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.107976 (E_RNA) where: Base-Base interactions energy: -282.670 where: short stacking energy: -113.859 Base-Backbone interact. energy: -0.222 local terms energy: -136.216134 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -28.864 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -349.030638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.030638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.030638 (E_RNA) where: Base-Base interactions energy: -223.704 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.144 local terms energy: -125.182505 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -14.577 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -615.181305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.181305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.181305 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -184.226 Base-Backbone interact. energy: -0.586 local terms energy: -186.277328 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -612.269923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.269923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.269923 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -183.949 Base-Backbone interact. energy: -1.259 local terms energy: -190.533181 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -26.943 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -573.347004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347004 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -152.566 Base-Backbone interact. energy: 1.192 local terms energy: -173.907466 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -570.395757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.395757 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -168.671 Base-Backbone interact. energy: 1.648 local terms energy: -171.625922 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -44.627 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: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -554.903805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903805 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -154.801 Base-Backbone interact. energy: -1.227 local terms energy: -173.490556 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -561.609482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.609482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609482 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.544 local terms energy: -167.202621 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -405.249597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.249597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.249597 (E_RNA) where: Base-Base interactions energy: -273.075 where: short stacking energy: -121.797 Base-Backbone interact. energy: -0.358 local terms energy: -131.815952 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -27.258 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: 164 Temperature: 1.250000 Total energy: -412.811591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.811591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.811591 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -116.318 Base-Backbone interact. energy: -0.798 local terms energy: -147.331636 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -26.189 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -405.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.198460 (E_RNA) where: Base-Base interactions energy: -266.837 where: short stacking energy: -113.196 Base-Backbone interact. energy: 1.287 local terms energy: -139.648574 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -345.393786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.393786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.393786 (E_RNA) where: Base-Base interactions energy: -221.798 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.873 local terms energy: -122.723451 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -606.962909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.962909 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.085 local terms energy: -192.024011 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -29.588 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.757372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.757372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757372 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.191 local terms energy: -186.014830 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -56.462 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -590.690494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690494 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.385 local terms energy: -174.366151 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -562.926758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926758 (E_RNA) where: Base-Base interactions energy: -394.825 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.059 local terms energy: -168.042239 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -569.302866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302866 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -166.602 Base-Backbone interact. energy: -1.146 local terms energy: -171.341629 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -27.892 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -560.372271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.372271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372271 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.233 local terms energy: -160.754681 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -26.651 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -421.724169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.724169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.724169 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -133.160 Base-Backbone interact. energy: -1.248 local terms energy: -124.788377 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.615 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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -430.020039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.020039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.020039 (E_RNA) where: Base-Base interactions energy: -302.533 where: short stacking energy: -122.951 Base-Backbone interact. energy: -0.127 local terms energy: -127.359894 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -390.928631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.928631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.928631 (E_RNA) where: Base-Base interactions energy: -252.872 where: short stacking energy: -109.987 Base-Backbone interact. energy: 0.347 local terms energy: -138.403612 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -29.719 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -349.449557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.449557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.449557 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.325 local terms energy: -133.722374 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -608.664928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.664928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664928 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -184.058 Base-Backbone interact. energy: -0.592 local terms energy: -184.738073 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -601.199876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.199876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.199876 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.077 local terms energy: -176.852449 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -583.380144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380144 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.760 local terms energy: -177.740459 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -28.905 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -564.458443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458443 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.166 local terms energy: -164.733425 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -26.689 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -569.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022603 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.508 local terms energy: -169.745168 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -560.779588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.779588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779588 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.007 local terms energy: -169.302155 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -417.599363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.599363 (E_RNA) where: Base-Base interactions energy: -270.929 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.469 local terms energy: -146.201305 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -413.214862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.214862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.214862 (E_RNA) where: Base-Base interactions energy: -274.595 where: short stacking energy: -117.633 Base-Backbone interact. energy: -0.087 local terms energy: -138.532255 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -32.245 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -388.788179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.788179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.788179 (E_RNA) where: Base-Base interactions energy: -251.002 where: short stacking energy: -102.377 Base-Backbone interact. energy: 0.020 local terms energy: -137.806372 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -339.041677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.041677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.041677 (E_RNA) where: Base-Base interactions energy: -227.984 where: short stacking energy: -93.551 Base-Backbone interact. energy: 0.697 local terms energy: -111.754863 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -15.443 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -614.410898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.410898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.410898 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -184.595 Base-Backbone interact. energy: -0.010 local terms energy: -196.825254 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -55.341 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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.386737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386737 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.032 local terms energy: -187.846971 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.048 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.242017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.242017 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.134 local terms energy: -172.590417 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -569.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415092 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.481 local terms energy: -178.718721 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -588.674905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674905 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.863 local terms energy: -161.613164 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -550.638138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.638138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638138 (E_RNA) where: Base-Base interactions energy: -378.921 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.430 local terms energy: -171.286494 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -25.261 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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -420.757987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.757987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.757987 (E_RNA) where: Base-Base interactions energy: -288.011 where: short stacking energy: -117.478 Base-Backbone interact. energy: 0.291 local terms energy: -133.038618 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -429.997737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.997737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.997737 (E_RNA) where: Base-Base interactions energy: -284.826 where: short stacking energy: -128.150 Base-Backbone interact. energy: -0.294 local terms energy: -144.878220 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -386.267165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.267165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.267165 (E_RNA) where: Base-Base interactions energy: -251.936 where: short stacking energy: -105.904 Base-Backbone interact. energy: 0.117 local terms energy: -134.447790 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -321.864283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.864283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.864283 (E_RNA) where: Base-Base interactions energy: -203.771 where: short stacking energy: -89.171 Base-Backbone interact. energy: -1.040 local terms energy: -117.053024 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -611.359790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359790 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.020 local terms energy: -197.741544 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -54.039 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -599.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264635 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.808 local terms energy: -189.180685 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.634 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -587.305043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305043 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.454 local terms energy: -176.765731 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -582.751587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751587 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.024 local terms energy: -175.374482 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.236 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -566.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427909 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.540 local terms energy: -163.731919 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.340 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -565.247997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247997 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.002 local terms energy: -175.387679 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.835 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -426.278213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.278213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.278213 (E_RNA) where: Base-Base interactions energy: -294.132 where: short stacking energy: -119.671 Base-Backbone interact. energy: 0.448 local terms energy: -132.594550 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -426.275887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.275887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.275887 (E_RNA) where: Base-Base interactions energy: -280.302 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.199 local terms energy: -145.774875 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -345.166061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.166061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.166061 (E_RNA) where: Base-Base interactions energy: -229.655 where: short stacking energy: -79.761 Base-Backbone interact. energy: -0.431 local terms energy: -115.080397 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -365.655205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.655205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.655205 (E_RNA) where: Base-Base interactions energy: -241.245 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.524 local terms energy: -123.885729 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -15.874 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -621.122712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.122712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.122712 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -186.787 Base-Backbone interact. energy: -0.016 local terms energy: -197.281043 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -608.007079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.007079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007079 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.182 local terms energy: -180.870195 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -26.744 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -587.899479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899479 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -168.120 Base-Backbone interact. energy: 0.966 local terms energy: -179.576858 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -576.570274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.570274 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.482 local terms energy: -171.631471 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -565.451308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.451308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.451308 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.193 local terms energy: -169.895313 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -569.690892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.690892 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -182.562 Base-Backbone interact. energy: -0.052 local terms energy: -170.335182 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -437.359241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.359241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359241 (E_RNA) where: Base-Base interactions energy: -291.674 where: short stacking energy: -126.094 Base-Backbone interact. energy: 0.453 local terms energy: -146.138162 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -417.300398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.300398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.300398 (E_RNA) where: Base-Base interactions energy: -282.756 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.206 local terms energy: -134.337641 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -420.508584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.508584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.508584 (E_RNA) where: Base-Base interactions energy: -276.698 where: short stacking energy: -111.326 Base-Backbone interact. energy: -0.327 local terms energy: -143.483857 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -32.339 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -386.808642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808642 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -117.963 Base-Backbone interact. energy: 3.439 local terms energy: -119.062980 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -23.355 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -614.032532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.032532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.032532 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -180.919 Base-Backbone interact. energy: -0.428 local terms energy: -189.563116 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.444359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444359 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.082 local terms energy: -169.552355 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -578.100519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100519 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.431 local terms energy: -168.773064 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.764 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -593.197772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.197772 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.205 local terms energy: -178.712337 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.057 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -565.988768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988768 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.298 local terms energy: -153.177256 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -551.116910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.116910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116910 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.591 local terms energy: -160.518018 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -432.187221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.187221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.187221 (E_RNA) where: Base-Base interactions energy: -286.915 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.574 local terms energy: -144.698454 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -410.179229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.179229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.179229 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -108.218 Base-Backbone interact. energy: -1.130 local terms energy: -125.701697 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -407.103954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.103954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.103954 (E_RNA) where: Base-Base interactions energy: -275.033 where: short stacking energy: -109.158 Base-Backbone interact. energy: 0.069 local terms energy: -132.139743 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -23.239 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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -388.587172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.587172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.587172 (E_RNA) where: Base-Base interactions energy: -259.455 where: short stacking energy: -112.298 Base-Backbone interact. energy: -1.284 local terms energy: -127.848525 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -27.319 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: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -599.471987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471987 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -164.437 Base-Backbone interact. energy: -1.083 local terms energy: -182.321404 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -604.868684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868684 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.127 local terms energy: -175.999115 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -584.982480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982480 (E_RNA) where: Base-Base interactions energy: -418.348 where: short stacking energy: -153.758 Base-Backbone interact. energy: 0.177 local terms energy: -166.811526 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -25.190 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: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -576.357852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.357852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357852 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -177.312 Base-Backbone interact. energy: 2.681 local terms energy: -170.565411 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -562.042066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042066 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.850 local terms energy: -157.146510 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.549 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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -555.206332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206332 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.006 local terms energy: -160.865274 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -462.307011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.307011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.307011 (E_RNA) where: Base-Base interactions energy: -294.081 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.995 local terms energy: -167.230516 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -414.623893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.623893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.623893 (E_RNA) where: Base-Base interactions energy: -282.067 where: short stacking energy: -114.608 Base-Backbone interact. energy: 0.265 local terms energy: -132.821790 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -431.238973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.238973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.238973 (E_RNA) where: Base-Base interactions energy: -300.232 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.259 local terms energy: -130.747824 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -407.599056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.599056 (E_RNA) where: Base-Base interactions energy: -288.089 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.299 local terms energy: -119.210948 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -25.698 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -611.876629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.876629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876629 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -175.848 Base-Backbone interact. energy: -0.926 local terms energy: -184.580116 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -51.444 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -583.416289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416289 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.883 local terms energy: -181.132881 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -579.980893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980893 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.017 local terms energy: -173.672874 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.332120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332120 (E_RNA) where: Base-Base interactions energy: -418.175 where: short stacking energy: -185.719 Base-Backbone interact. energy: 0.430 local terms energy: -168.587178 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -552.473251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.473251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473251 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.311 local terms energy: -161.756212 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -550.818878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818878 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.074 local terms energy: -162.431562 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -46.211 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: 172 Temperature: 1.200000 Total energy: -437.111259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.111259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.111259 (E_RNA) where: Base-Base interactions energy: -283.556 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.578 local terms energy: -152.977616 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -29.009 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -412.103162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.103162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.103162 (E_RNA) where: Base-Base interactions energy: -281.351 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.378 local terms energy: -130.374482 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -409.234283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.234283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.234283 (E_RNA) where: Base-Base interactions energy: -268.380 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.279 local terms energy: -140.575212 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -25.318 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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -389.326195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.326195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.326195 (E_RNA) where: Base-Base interactions energy: -267.310 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.245 local terms energy: -121.771564 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -600.086868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086868 (E_RNA) where: Base-Base interactions energy: -419.445 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.043 local terms energy: -180.599064 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -51.453 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -584.074161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074161 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -177.014 Base-Backbone interact. energy: -0.230 local terms energy: -161.344054 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -45.120 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: 173 Temperature: 1.000000 Total energy: -583.430777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430777 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.005 local terms energy: -173.567688 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -574.598908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598908 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -171.367 Base-Backbone interact. energy: 0.628 local terms energy: -171.037529 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -557.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804839 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -154.416 Base-Backbone interact. energy: -1.223 local terms energy: -162.143024 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -44.736 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -553.688907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.688907 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -157.329 Base-Backbone interact. energy: 0.243 local terms energy: -167.400629 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -414.997295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.997295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.997295 (E_RNA) where: Base-Base interactions energy: -277.068 where: short stacking energy: -114.543 Base-Backbone interact. energy: 0.175 local terms energy: -138.104243 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -405.126839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.126839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.126839 (E_RNA) where: Base-Base interactions energy: -271.281 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.199 local terms energy: -133.646541 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -404.356579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.356579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.356579 (E_RNA) where: Base-Base interactions energy: -283.506 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.223 local terms energy: -120.627025 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -404.744502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.744502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.744502 (E_RNA) where: Base-Base interactions energy: -271.604 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.293 local terms energy: -132.847142 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -602.948980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.948980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.948980 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.152 local terms energy: -173.961247 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -20.312 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -593.203996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.203996 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -174.686 Base-Backbone interact. energy: -0.101 local terms energy: -174.353167 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -604.035786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035786 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -175.942 Base-Backbone interact. energy: 0.417 local terms energy: -179.843624 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -54.565 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: 174 Temperature: 1.050000 Total energy: -569.286932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286932 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.274 local terms energy: -168.470747 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -552.573232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.573232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573232 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.136 local terms energy: -158.887673 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -41.803 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -534.739712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.739712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.739712 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.056 local terms energy: -160.487220 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.998 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -413.210613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.210613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.210613 (E_RNA) where: Base-Base interactions energy: -268.013 where: short stacking energy: -108.959 Base-Backbone interact. energy: -1.030 local terms energy: -144.168092 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -416.947886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.947886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.947886 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -124.756 Base-Backbone interact. energy: -1.664 local terms energy: -135.430511 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -408.973849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.973849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.973849 (E_RNA) where: Base-Base interactions energy: -277.633 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.281 local terms energy: -131.059296 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -28.154 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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -374.036827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.036827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.036827 (E_RNA) where: Base-Base interactions energy: -261.203 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.245 local terms energy: -112.588644 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -601.641494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641494 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -176.366 Base-Backbone interact. energy: -1.086 local terms energy: -174.596422 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -23.392 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: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -598.337541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337541 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.103 local terms energy: -170.800407 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -596.647267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.647267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.647267 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -169.013 Base-Backbone interact. energy: 0.329 local terms energy: -173.649052 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -581.019000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019000 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.328 local terms energy: -171.498046 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.412 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -549.979799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979799 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.688 local terms energy: -163.702278 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -529.316896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.316896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.316896 (E_RNA) where: Base-Base interactions energy: -382.053 where: short stacking energy: -152.960 Base-Backbone interact. energy: -1.061 local terms energy: -146.202793 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -423.978540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.978540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.978540 (E_RNA) where: Base-Base interactions energy: -288.114 where: short stacking energy: -132.329 Base-Backbone interact. energy: 1.447 local terms energy: -137.311732 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -409.086032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.086032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.086032 (E_RNA) where: Base-Base interactions energy: -283.048 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.041 local terms energy: -125.997006 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -400.010454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.010454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.010454 (E_RNA) where: Base-Base interactions energy: -271.948 where: short stacking energy: -109.563 Base-Backbone interact. energy: -1.093 local terms energy: -126.970415 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -23.278 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -395.178481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.178481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.178481 (E_RNA) where: Base-Base interactions energy: -263.038 where: short stacking energy: -115.118 Base-Backbone interact. energy: -0.099 local terms energy: -132.041814 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -597.096304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096304 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.389 local terms energy: -172.326218 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -598.162837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162837 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -173.879 Base-Backbone interact. energy: 2.038 local terms energy: -189.087313 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.630359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.630359 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.575 local terms energy: -172.690484 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -46.780 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -584.533805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533805 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.610 local terms energy: -169.910361 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -555.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418580 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.039 local terms energy: -157.283258 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -554.874152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874152 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.267 local terms energy: -162.527577 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -427.927410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.927410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.927410 (E_RNA) where: Base-Base interactions energy: -285.523 where: short stacking energy: -121.810 Base-Backbone interact. energy: 0.717 local terms energy: -143.121514 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -421.024181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.024181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.024181 (E_RNA) where: Base-Base interactions energy: -284.662 where: short stacking energy: -117.435 Base-Backbone interact. energy: 0.664 local terms energy: -137.025506 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -402.293364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.293364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.293364 (E_RNA) where: Base-Base interactions energy: -266.580 where: short stacking energy: -107.878 Base-Backbone interact. energy: -0.345 local terms energy: -135.367465 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -409.755305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.755305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.755305 (E_RNA) where: Base-Base interactions energy: -270.056 where: short stacking energy: -114.320 Base-Backbone interact. energy: -1.279 local terms energy: -138.419924 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -605.195307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195307 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -179.446 Base-Backbone interact. energy: -0.862 local terms energy: -175.716389 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.493 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -592.567648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.567648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.567648 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.035 local terms energy: -165.090673 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -593.429731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429731 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.608 local terms energy: -179.653083 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -566.101615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101615 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -167.446 Base-Backbone interact. energy: 0.204 local terms energy: -164.115684 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -575.929859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929859 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.327 local terms energy: -163.100173 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -560.241440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.241440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241440 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.682 local terms energy: -160.439410 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -426.217134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.217134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217134 (E_RNA) where: Base-Base interactions energy: -284.518 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.482 local terms energy: -141.217390 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -33.755 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -417.915945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.915945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.915945 (E_RNA) where: Base-Base interactions energy: -280.893 where: short stacking energy: -121.458 Base-Backbone interact. energy: 0.556 local terms energy: -137.579136 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -400.448356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.448356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.448356 (E_RNA) where: Base-Base interactions energy: -260.737 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.976 local terms energy: -138.734486 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -397.142493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.142493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.142493 (E_RNA) where: Base-Base interactions energy: -259.981 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.528 local terms energy: -136.633195 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -614.696967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.696967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.696967 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -181.301 Base-Backbone interact. energy: -0.006 local terms energy: -182.497764 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -596.854610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854610 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -177.266 Base-Backbone interact. energy: -0.212 local terms energy: -172.335957 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -591.794891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.794891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794891 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.478 local terms energy: -169.025488 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.190 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -582.841613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.841613 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.033 local terms energy: -167.906572 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -562.981618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981618 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -165.069 Base-Backbone interact. energy: -1.005 local terms energy: -173.905148 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -45.122 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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -555.866908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866908 (E_RNA) where: Base-Base interactions energy: -384.823 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.594 local terms energy: -170.450246 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -51.250 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -410.577770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.577770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.577770 (E_RNA) where: Base-Base interactions energy: -264.377 where: short stacking energy: -107.018 Base-Backbone interact. energy: 0.366 local terms energy: -146.566974 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -408.217247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.217247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.217247 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -123.257 Base-Backbone interact. energy: 1.704 local terms energy: -147.645510 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -412.999150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.999150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.999150 (E_RNA) where: Base-Base interactions energy: -282.171 where: short stacking energy: -117.343 Base-Backbone interact. energy: 0.042 local terms energy: -130.870108 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -416.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.286275 (E_RNA) where: Base-Base interactions energy: -291.737 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.420 local terms energy: -124.129301 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -614.121580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.121580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121580 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.777 local terms energy: -177.581186 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -57.056 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -613.494241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.494241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.494241 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.057 local terms energy: -184.529127 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -28.448 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: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -578.458972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458972 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.782 local terms energy: -169.508696 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -572.898028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898028 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.166 local terms energy: -176.394294 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.633 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: 179 Temperature: 1.100000 Total energy: -554.835014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835014 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.129 local terms energy: -171.473014 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -558.686618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686618 (E_RNA) where: Base-Base interactions energy: -386.243 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.971 local terms energy: -171.471948 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -441.218274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.218274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.218274 (E_RNA) where: Base-Base interactions energy: -289.591 where: short stacking energy: -130.372 Base-Backbone interact. energy: -0.407 local terms energy: -151.220201 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -418.642780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.642780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.642780 (E_RNA) where: Base-Base interactions energy: -276.102 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.166 local terms energy: -142.375121 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -409.203090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.203090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.203090 (E_RNA) where: Base-Base interactions energy: -281.547 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.017 local terms energy: -127.638913 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -25.373 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -393.987579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.987579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.987579 (E_RNA) where: Base-Base interactions energy: -270.055 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.338 local terms energy: -123.594587 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750494 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.736 local terms energy: -181.200975 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.870 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -595.476939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476939 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -180.127 Base-Backbone interact. energy: -0.002 local terms energy: -184.399822 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -28.372 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.074068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074068 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -180.236 Base-Backbone interact. energy: -0.795 local terms energy: -176.861104 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -561.300021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300021 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.467 local terms energy: -169.006580 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -552.876017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876017 (E_RNA) where: Base-Base interactions energy: -390.081 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.398 local terms energy: -162.397135 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -556.117499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.117499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117499 (E_RNA) where: Base-Base interactions energy: -392.072 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.354 local terms energy: -163.692131 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -24.167 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -425.689462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.689462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.689462 (E_RNA) where: Base-Base interactions energy: -281.158 where: short stacking energy: -120.592 Base-Backbone interact. energy: -1.195 local terms energy: -143.336488 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -413.381126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.381126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.381126 (E_RNA) where: Base-Base interactions energy: -270.919 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.331 local terms energy: -142.131235 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -412.558503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.558503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.558503 (E_RNA) where: Base-Base interactions energy: -277.383 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.562 local terms energy: -134.612749 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -389.014889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.014889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.014889 (E_RNA) where: Base-Base interactions energy: -242.237 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.254 local terms energy: -146.524231 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.410 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -614.435264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.435264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.435264 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -179.528 Base-Backbone interact. energy: -0.069 local terms energy: -177.842821 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -19.296 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: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.485929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.485929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485929 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -185.965 Base-Backbone interact. energy: -0.089 local terms energy: -178.263099 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -577.979689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.979689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979689 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -163.594 Base-Backbone interact. energy: -1.002 local terms energy: -174.271480 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -578.673179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.673179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.673179 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -172.845 Base-Backbone interact. energy: 1.150 local terms energy: -155.773485 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -52.711 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -548.134845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134845 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.169 local terms energy: -169.885692 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -44.998 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -563.872280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872280 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.219 local terms energy: -157.380227 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -42.712 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -466.939233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.939233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.939233 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -133.055 Base-Backbone interact. energy: 0.188 local terms energy: -142.612794 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -404.978781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.978781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.978781 (E_RNA) where: Base-Base interactions energy: -269.996 where: short stacking energy: -118.265 Base-Backbone interact. energy: 1.905 local terms energy: -136.888170 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -24.481 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -407.693339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.693339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.693339 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -110.128 Base-Backbone interact. energy: -1.076 local terms energy: -134.295876 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -388.321149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.321149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.321149 (E_RNA) where: Base-Base interactions energy: -250.250 where: short stacking energy: -94.118 Base-Backbone interact. energy: -0.008 local terms energy: -138.063473 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -23.564 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -620.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.384659 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -181.650 Base-Backbone interact. energy: 0.593 local terms energy: -188.826118 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -26.863 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: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -591.472967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472967 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.408 local terms energy: -178.620994 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -47.347 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -567.729487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729487 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.198 local terms energy: -159.799510 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -564.182724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.182724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182724 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -160.058 Base-Backbone interact. energy: -1.302 local terms energy: -163.117149 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -563.375286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.375286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375286 (E_RNA) where: Base-Base interactions energy: -381.984 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.147 local terms energy: -181.245153 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -542.441088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.441088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.441088 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.278 local terms energy: -166.133575 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -44.215 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -470.464707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.464707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.464707 (E_RNA) where: Base-Base interactions energy: -322.709 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.346 local terms energy: -147.409772 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -421.438117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.438117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.438117 (E_RNA) where: Base-Base interactions energy: -291.199 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.642 local terms energy: -129.596168 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -420.357249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.357249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.357249 (E_RNA) where: Base-Base interactions energy: -291.446 where: short stacking energy: -124.504 Base-Backbone interact. energy: 1.221 local terms energy: -130.132446 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -397.219237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.219237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.219237 (E_RNA) where: Base-Base interactions energy: -271.309 where: short stacking energy: -113.364 Base-Backbone interact. energy: 0.262 local terms energy: -126.172129 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -608.035541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.035541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035541 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -176.543 Base-Backbone interact. energy: -0.134 local terms energy: -174.614715 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -26.969 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -590.161452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.161452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161452 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.527 local terms energy: -167.914131 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -45.050 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -580.479668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.479668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479668 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.839 local terms energy: -166.985717 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -46.937 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -586.895363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895363 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -176.743 Base-Backbone interact. energy: -0.004 local terms energy: -180.577068 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -56.143 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: 183 Temperature: 1.100000 Total energy: -565.992065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992065 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -166.752 Base-Backbone interact. energy: -1.513 local terms energy: -170.223152 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.966 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -546.114959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.114959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.114959 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -161.267 Base-Backbone interact. energy: 0.885 local terms energy: -146.689624 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -43.834 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -451.994568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.994568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994568 (E_RNA) where: Base-Base interactions energy: -305.934 where: short stacking energy: -125.871 Base-Backbone interact. energy: -1.301 local terms energy: -144.760059 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -442.561683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.561683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.561683 (E_RNA) where: Base-Base interactions energy: -302.686 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.502 local terms energy: -139.373758 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -420.433842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.433842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.433842 (E_RNA) where: Base-Base interactions energy: -285.042 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.114 local terms energy: -135.278177 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -401.258411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.258411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.258411 (E_RNA) where: Base-Base interactions energy: -264.269 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.421 local terms energy: -136.568407 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -599.051028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.051028 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.237 local terms energy: -174.543995 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -45.736 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -585.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988699 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -169.317 Base-Backbone interact. energy: 0.625 local terms energy: -177.539547 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.394 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: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -585.100520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100520 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.408 local terms energy: -178.076948 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -30.049 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: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -570.792953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792953 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -165.185 Base-Backbone interact. energy: -1.114 local terms energy: -174.868229 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -551.131908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131908 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.590 local terms energy: -152.110015 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -565.049976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.049976 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -173.234 Base-Backbone interact. energy: 1.767 local terms energy: -173.976269 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -422.512541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.512541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.512541 (E_RNA) where: Base-Base interactions energy: -270.690 where: short stacking energy: -122.718 Base-Backbone interact. energy: -1.060 local terms energy: -150.762547 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -417.464810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.464810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.464810 (E_RNA) where: Base-Base interactions energy: -285.171 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.117 local terms energy: -132.176178 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -465.730420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.730420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.730420 (E_RNA) where: Base-Base interactions energy: -323.788 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.575 local terms energy: -141.366734 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -364.758254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.758254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.758254 (E_RNA) where: Base-Base interactions energy: -245.905 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.147 local terms energy: -118.706054 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -603.790313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790313 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -179.392 Base-Backbone interact. energy: -0.008 local terms energy: -173.673002 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -56.935 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -602.807985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.807985 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -180.594 Base-Backbone interact. energy: -0.488 local terms energy: -189.828497 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -588.712913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712913 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.791 local terms energy: -182.004277 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -576.831111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.831111 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.636 local terms energy: -164.627821 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -569.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117727 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.271 local terms energy: -167.788279 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -550.540071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.540071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540071 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.028 local terms energy: -154.403035 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -51.733 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: 185 Temperature: 1.200000 Total energy: -444.433277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.433277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.433277 (E_RNA) where: Base-Base interactions energy: -298.378 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.355 local terms energy: -145.699726 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -34.336 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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -505.732613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.732613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732613 (E_RNA) where: Base-Base interactions energy: -359.323 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.855 local terms energy: -145.554301 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -40.319 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -410.671432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.671432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.671432 (E_RNA) where: Base-Base interactions energy: -273.694 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.141 local terms energy: -136.835544 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -365.410148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.410148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410148 (E_RNA) where: Base-Base interactions energy: -241.408 where: short stacking energy: -100.137 Base-Backbone interact. energy: 2.245 local terms energy: -126.247865 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -613.584952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.584952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.584952 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -180.782 Base-Backbone interact. energy: -0.366 local terms energy: -187.514552 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -26.149 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: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -585.331424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331424 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -157.926 Base-Backbone interact. energy: -1.497 local terms energy: -177.107831 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.218708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.218708 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.209 local terms energy: -166.830283 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -25.469 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -574.563192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563192 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.135 local terms energy: -172.143484 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -551.762837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.762837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.762837 (E_RNA) where: Base-Base interactions energy: -385.995 where: short stacking energy: -163.022 Base-Backbone interact. energy: -1.076 local terms energy: -164.691516 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -45.575 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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -559.667868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667868 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.574 local terms energy: -166.240595 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -508.098162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.098162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.098162 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -135.194 Base-Backbone interact. energy: 1.018 local terms energy: -154.495541 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -402.827226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.827226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.827226 (E_RNA) where: Base-Base interactions energy: -271.165 where: short stacking energy: -117.928 Base-Backbone interact. energy: 1.571 local terms energy: -133.233137 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -373.391084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.391084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.391084 (E_RNA) where: Base-Base interactions energy: -248.951 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.794 local terms energy: -123.646792 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -412.302100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.302100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.302100 (E_RNA) where: Base-Base interactions energy: -269.815 where: short stacking energy: -118.854 Base-Backbone interact. energy: 0.397 local terms energy: -142.884064 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.752566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.752566 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -183.028 Base-Backbone interact. energy: -1.142 local terms energy: -187.693613 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -590.801689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801689 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.003 local terms energy: -173.852311 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -54.870 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -577.582638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.582638 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -165.467 Base-Backbone interact. energy: -1.236 local terms energy: -170.805867 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -44.301 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -576.977495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.977495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.977495 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -181.640 Base-Backbone interact. energy: -0.006 local terms energy: -167.512771 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -561.353432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.353432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353432 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.314 local terms energy: -166.162334 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -558.372407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372407 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.827 local terms energy: -163.021699 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -49.547 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -522.470178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.470178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.470178 (E_RNA) where: Base-Base interactions energy: -367.963 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.408 local terms energy: -154.098722 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -40.953 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -413.102976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.102976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.102976 (E_RNA) where: Base-Base interactions energy: -280.687 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.266 local terms energy: -132.149856 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -417.101669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.101669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.101669 (E_RNA) where: Base-Base interactions energy: -280.202 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.582 local terms energy: -136.317961 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -402.508171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.508171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.508171 (E_RNA) where: Base-Base interactions energy: -256.609 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.211 local terms energy: -145.688824 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.432399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.432399 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.258 local terms energy: -182.018717 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -600.471147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.471147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471147 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.522 local terms energy: -186.310331 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -606.033820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033820 (E_RNA) where: Base-Base interactions energy: -426.209 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.580 local terms energy: -179.244531 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -52.121 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: 188 Temperature: 1.050000 Total energy: -559.699110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.699110 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -155.092 Base-Backbone interact. energy: 0.300 local terms energy: -172.714713 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -29.958 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -572.080350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.080350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080350 (E_RNA) where: Base-Base interactions energy: -394.930 where: short stacking energy: -163.828 Base-Backbone interact. energy: -1.126 local terms energy: -176.024508 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -554.307037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.307037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.307037 (E_RNA) where: Base-Base interactions energy: -379.479 where: short stacking energy: -155.477 Base-Backbone interact. energy: -1.014 local terms energy: -173.814256 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -432.612655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.612655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.612655 (E_RNA) where: Base-Base interactions energy: -287.284 where: short stacking energy: -131.622 Base-Backbone interact. energy: 0.630 local terms energy: -145.958462 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -518.429362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.429362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.429362 (E_RNA) where: Base-Base interactions energy: -357.101 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.603 local terms energy: -160.725945 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -407.766430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.766430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.766430 (E_RNA) where: Base-Base interactions energy: -262.502 where: short stacking energy: -107.663 Base-Backbone interact. energy: -0.153 local terms energy: -145.110845 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -27.061 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: 188 Temperature: 1.350000 Total energy: -395.972353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.972353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.972353 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.458 local terms energy: -141.666951 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -29.184 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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -596.013910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013910 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -164.650 Base-Backbone interact. energy: -1.198 local terms energy: -185.909359 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.039 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -601.073580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.073580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073580 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -175.909 Base-Backbone interact. energy: -0.009 local terms energy: -171.224102 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -572.939601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939601 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.471 local terms energy: -172.368355 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.290 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -590.166390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.166390 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.044 local terms energy: -172.451207 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.566 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -562.882816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.882816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.882816 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.259 local terms energy: -158.160446 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -559.003984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003984 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.294 local terms energy: -160.517738 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.923 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -420.439600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.439600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.439600 (E_RNA) where: Base-Base interactions energy: -277.189 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.723 local terms energy: -142.527764 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -26.596 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -550.496666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496666 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -148.784 Base-Backbone interact. energy: -1.529 local terms energy: -167.553734 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -416.306521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.306521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.306521 (E_RNA) where: Base-Base interactions energy: -280.846 where: short stacking energy: -118.531 Base-Backbone interact. energy: -0.120 local terms energy: -135.339787 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -386.432681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.432681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.432681 (E_RNA) where: Base-Base interactions energy: -259.153 where: short stacking energy: -109.687 Base-Backbone interact. energy: 0.172 local terms energy: -127.451062 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -600.734545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.734545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734545 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.351 local terms energy: -179.793651 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -594.169594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169594 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.286 local terms energy: -181.330894 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -572.474605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474605 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.814 local terms energy: -172.645722 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -45.865 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -577.482057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482057 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.084 local terms energy: -170.355274 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -564.991174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991174 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.344 local terms energy: -160.381834 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -560.658474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658474 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.178 local terms energy: -174.453829 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -49.126 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -528.651296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651296 (E_RNA) where: Base-Base interactions energy: -367.173 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.164 local terms energy: -161.313575 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -397.216334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.216334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.216334 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -119.100 Base-Backbone interact. energy: -1.991 local terms energy: -129.076281 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -364.555033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.555033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.555033 (E_RNA) where: Base-Base interactions energy: -237.027 where: short stacking energy: -100.609 Base-Backbone interact. energy: -0.338 local terms energy: -127.190133 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -403.883681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.883681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.883681 (E_RNA) where: Base-Base interactions energy: -283.565 where: short stacking energy: -121.982 Base-Backbone interact. energy: 0.051 local terms energy: -120.369704 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -600.214100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214100 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.022 local terms energy: -177.077118 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -606.332198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332198 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.353 local terms energy: -176.352496 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -580.087132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087132 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -160.852 Base-Backbone interact. energy: 0.267 local terms energy: -169.164770 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -46.996 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -573.607350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607350 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.170 local terms energy: -159.187851 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -551.646877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.646877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646877 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.144 local terms energy: -158.067852 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -43.107 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -549.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.670724 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.833 local terms energy: -167.554141 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -45.510 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -540.845521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.845521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845521 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -159.676 Base-Backbone interact. energy: -1.848 local terms energy: -144.004415 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -45.898 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -395.072919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.072919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072919 (E_RNA) where: Base-Base interactions energy: -261.425 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.274 local terms energy: -133.374214 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -28.673 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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -348.488443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.488443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.488443 (E_RNA) where: Base-Base interactions energy: -216.703 where: short stacking energy: -100.437 Base-Backbone interact. energy: -0.432 local terms energy: -131.352784 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -28.501 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -400.098980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.098980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.098980 (E_RNA) where: Base-Base interactions energy: -272.651 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.267 local terms energy: -127.181408 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -612.009318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.009318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.009318 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -173.390 Base-Backbone interact. energy: 1.233 local terms energy: -187.588420 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -595.557092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557092 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.130 local terms energy: -178.099509 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -48.503 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -586.427005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427005 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.383 local terms energy: -165.230381 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -579.228792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228792 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.198 local terms energy: -178.806821 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -556.653664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.653664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653664 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -158.680 Base-Backbone interact. energy: -1.044 local terms energy: -160.251558 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.357 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -525.593033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.593033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.593033 (E_RNA) where: Base-Base interactions energy: -370.370 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.172 local terms energy: -155.051217 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -530.028397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.028397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.028397 (E_RNA) where: Base-Base interactions energy: -368.862 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.160 local terms energy: -161.006493 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -41.460 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: 192 Temperature: 1.250000 Total energy: -417.529392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.529392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.529392 (E_RNA) where: Base-Base interactions energy: -284.632 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.252 local terms energy: -132.646142 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -26.889 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -422.915534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.915534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.915534 (E_RNA) where: Base-Base interactions energy: -295.268 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.101 local terms energy: -127.546219 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -337.580706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.580706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.580706 (E_RNA) where: Base-Base interactions energy: -216.925 where: short stacking energy: -93.544 Base-Backbone interact. energy: -1.869 local terms energy: -118.787141 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -608.906167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.906167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906167 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.209 local terms energy: -182.505159 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.256 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -592.290091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290091 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -169.883 Base-Backbone interact. energy: 0.462 local terms energy: -183.850734 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -53.963 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -575.234605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234605 (E_RNA) where: Base-Base interactions energy: -405.784 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.100 local terms energy: -169.350924 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -562.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.475951 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.588 local terms energy: -164.818100 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -22.839 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -569.518994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.518994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518994 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.741 local terms energy: -171.316488 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.186 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: 193 Temperature: 1.150000 Total energy: -558.783714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783714 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -171.058 Base-Backbone interact. energy: -1.032 local terms energy: -160.971999 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -533.793413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.793413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793413 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.391 local terms energy: -157.086145 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -40.596 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -423.130182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.130182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.130182 (E_RNA) where: Base-Base interactions energy: -269.315 where: short stacking energy: -117.412 Base-Backbone interact. energy: -0.040 local terms energy: -153.775232 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -417.874409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.874409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.874409 (E_RNA) where: Base-Base interactions energy: -282.489 where: short stacking energy: -122.954 Base-Backbone interact. energy: -0.667 local terms energy: -134.717987 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -29.202 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -341.860211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.860211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.860211 (E_RNA) where: Base-Base interactions energy: -221.088 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.517 local terms energy: -120.255574 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -608.124546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124546 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.731 local terms energy: -188.198317 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.638511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638511 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -171.799 Base-Backbone interact. energy: -1.502 local terms energy: -180.297044 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -28.386 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -584.108774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108774 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -170.061 Base-Backbone interact. energy: -1.206 local terms energy: -176.762186 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.312 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -574.479841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.479841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479841 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.726 local terms energy: -183.340761 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -563.160691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160691 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.466 local terms energy: -165.100334 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -551.063301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063301 (E_RNA) where: Base-Base interactions energy: -392.773 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.389 local terms energy: -157.901190 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -49.778 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -533.867436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.867436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.867436 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -153.091 Base-Backbone interact. energy: -1.504 local terms energy: -154.170477 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -411.377324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.377324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.377324 (E_RNA) where: Base-Base interactions energy: -271.035 where: short stacking energy: -104.550 Base-Backbone interact. energy: -0.298 local terms energy: -140.043898 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -427.810731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.810731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.810731 (E_RNA) where: Base-Base interactions energy: -274.525 where: short stacking energy: -128.214 Base-Backbone interact. energy: -0.009 local terms energy: -153.276693 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -41.605 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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -347.653541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.653541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.653541 (E_RNA) where: Base-Base interactions energy: -231.548 where: short stacking energy: -93.768 Base-Backbone interact. energy: 0.300 local terms energy: -116.405401 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -598.226161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.226161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226161 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.732 local terms energy: -185.838390 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -49.617 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -597.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.680756 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.036 local terms energy: -176.038909 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -595.151684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151684 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -171.718 Base-Backbone interact. energy: -2.062 local terms energy: -175.162301 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -569.371105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371105 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -157.376 Base-Backbone interact. energy: 0.807 local terms energy: -169.741322 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.011 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -549.225494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.225494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225494 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.215 local terms energy: -159.929971 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -42.521 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -553.323749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.323749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.323749 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.162 local terms energy: -155.348684 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -45.552 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -546.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274837 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.024 local terms energy: -174.698906 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -25.109 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -415.316385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.316385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.316385 (E_RNA) where: Base-Base interactions energy: -285.548 where: short stacking energy: -128.577 Base-Backbone interact. energy: 0.173 local terms energy: -129.942097 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -389.600993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.600993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.600993 (E_RNA) where: Base-Base interactions energy: -265.134 where: short stacking energy: -107.755 Base-Backbone interact. energy: 1.169 local terms energy: -125.635871 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -350.120974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.120974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.120974 (E_RNA) where: Base-Base interactions energy: -221.697 where: short stacking energy: -95.375 Base-Backbone interact. energy: 0.473 local terms energy: -128.897324 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -17.243 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: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -627.232242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.232242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.232242 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.001 local terms energy: -193.048604 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -26.951 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -587.763020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763020 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -164.555 Base-Backbone interact. energy: 0.004 local terms energy: -181.718701 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.504813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.504813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504813 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -170.316 Base-Backbone interact. energy: -1.540 local terms energy: -175.912419 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -574.708742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708742 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.738 local terms energy: -175.277510 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -548.749998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749998 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.603 local terms energy: -161.475685 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -548.364323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.364323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.364323 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.665 local terms energy: -157.042344 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -555.357326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357326 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.093 local terms energy: -157.652563 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -436.330258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.330258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.330258 (E_RNA) where: Base-Base interactions energy: -291.216 where: short stacking energy: -140.140 Base-Backbone interact. energy: -1.375 local terms energy: -143.739081 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -410.549580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.549580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.549580 (E_RNA) where: Base-Base interactions energy: -264.403 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.151 local terms energy: -145.995244 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.405 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: 196 Temperature: 1.350000 Total energy: -350.472832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.472832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.472832 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.950 local terms energy: -120.986341 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -592.328284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328284 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.145 local terms energy: -171.523002 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.690299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.690299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690299 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.681 local terms energy: -176.217894 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -581.298494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.298494 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.484 local terms energy: -164.050756 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -559.294718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294718 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -156.815 Base-Backbone interact. energy: 0.216 local terms energy: -167.123517 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -562.292841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292841 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.712 local terms energy: -158.850253 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -557.096421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.096421 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.227 local terms energy: -151.989665 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -14.628 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -533.957387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.957387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.957387 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -161.436 Base-Backbone interact. energy: -1.194 local terms energy: -155.183772 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.581 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -398.536082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.536082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.536082 (E_RNA) where: Base-Base interactions energy: -256.062 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.466 local terms energy: -142.008923 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -33.773 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -369.090783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.090783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.090783 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.294 local terms energy: -133.562288 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -334.708601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.708601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.708601 (E_RNA) where: Base-Base interactions energy: -221.980 where: short stacking energy: -100.425 Base-Backbone interact. energy: -1.683 local terms energy: -111.045509 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -19.484 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -623.173331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.173331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.173331 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -190.584 Base-Backbone interact. energy: -0.010 local terms energy: -186.422383 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -57.433 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -599.104386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104386 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.076 local terms energy: -184.510553 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -584.591996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.591996 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.026 local terms energy: -169.660986 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -576.400091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.400091 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.029 local terms energy: -179.239647 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -566.583749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.583749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583749 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.030 local terms energy: -169.805787 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -561.881035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881035 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.161 local terms energy: -158.576770 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -546.697475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697475 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.194 local terms energy: -154.050823 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -396.544431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.544431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.544431 (E_RNA) where: Base-Base interactions energy: -263.957 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.956 local terms energy: -131.631758 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -370.974245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.974245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974245 (E_RNA) where: Base-Base interactions energy: -241.338 where: short stacking energy: -100.099 Base-Backbone interact. energy: 1.458 local terms energy: -131.094063 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -368.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.360707 (E_RNA) where: Base-Base interactions energy: -241.956 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.425 local terms energy: -125.979267 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -595.159839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159839 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -179.897 Base-Backbone interact. energy: -0.391 local terms energy: -183.544732 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -54.519 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -592.613192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.613192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613192 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -168.009 Base-Backbone interact. energy: 0.243 local terms energy: -173.445295 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -48.842 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -600.635642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635642 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -178.612 Base-Backbone interact. energy: -0.132 local terms energy: -180.390165 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -56.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -569.854791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854791 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -193.193 Base-Backbone interact. energy: -0.003 local terms energy: -162.106223 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -20.680 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -568.603166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603166 (E_RNA) where: Base-Base interactions energy: -392.918 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.562 local terms energy: -175.122882 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -554.257490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257490 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.011 local terms energy: -174.087847 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -29.404 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -540.914328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.914328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.914328 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -152.764 Base-Backbone interact. energy: 0.080 local terms energy: -153.909514 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -396.658409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.658409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.658409 (E_RNA) where: Base-Base interactions energy: -273.270 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.468 local terms energy: -122.919496 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -23.499 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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -374.031161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.031161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.031161 (E_RNA) where: Base-Base interactions energy: -241.845 where: short stacking energy: -105.539 Base-Backbone interact. energy: 0.309 local terms energy: -132.494922 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -15.647 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -389.650570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.650570 (E_RNA) where: Base-Base interactions energy: -272.193 where: short stacking energy: -106.526 Base-Backbone interact. energy: 1.750 local terms energy: -119.207842 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -21.114 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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -609.101854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101854 (E_RNA) where: Base-Base interactions energy: -448.950 where: short stacking energy: -185.171 Base-Backbone interact. energy: -0.039 local terms energy: -160.113495 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -19.043 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -586.307048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.307048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307048 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.004 local terms energy: -174.691995 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.903 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -605.688592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.688592 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -180.291 Base-Backbone interact. energy: -0.270 local terms energy: -182.452095 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -588.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033128 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -174.450 Base-Backbone interact. energy: -0.259 local terms energy: -171.925027 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -554.488280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.488280 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.374 local terms energy: -159.052995 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -562.408668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.408668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408668 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.079 local terms energy: -162.925292 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.435 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -526.033269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.033269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.033269 (E_RNA) where: Base-Base interactions energy: -371.942 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.350 local terms energy: -153.740480 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -431.489974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.489974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.489974 (E_RNA) where: Base-Base interactions energy: -295.513 where: short stacking energy: -124.164 Base-Backbone interact. energy: -1.823 local terms energy: -134.153840 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -421.693916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.693916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.693916 (E_RNA) where: Base-Base interactions energy: -297.940 where: short stacking energy: -126.300 Base-Backbone interact. energy: 0.051 local terms energy: -123.805016 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -24.733 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -393.900008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.900008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.900008 (E_RNA) where: Base-Base interactions energy: -269.046 where: short stacking energy: -112.068 Base-Backbone interact. energy: 1.084 local terms energy: -125.938070 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -617.327537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.327537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.327537 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -179.768 Base-Backbone interact. energy: -0.103 local terms energy: -186.476599 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -53.303 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -592.744819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.744819 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.301 local terms energy: -180.594212 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.636 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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -576.425488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.425488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425488 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.049 local terms energy: -171.628768 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -572.327638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.327638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327638 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -179.986 Base-Backbone interact. energy: -0.234 local terms energy: -164.718492 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -54.959 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -570.286111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286111 (E_RNA) where: Base-Base interactions energy: -393.161 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.402 local terms energy: -176.722822 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -52.895 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -545.286400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.286400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286400 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.142 local terms energy: -159.495328 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -545.166502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.166502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.166502 (E_RNA) where: Base-Base interactions energy: -390.397 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.768 local terms energy: -154.001349 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -420.156799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.156799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.156799 (E_RNA) where: Base-Base interactions energy: -274.935 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.232 local terms energy: -144.988980 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.854 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: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -420.345320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.345320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.345320 (E_RNA) where: Base-Base interactions energy: -285.372 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.885 local terms energy: -134.088413 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -400.987071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.987071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.987071 (E_RNA) where: Base-Base interactions energy: -264.535 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.125 local terms energy: -136.326914 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -604.870254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.870254 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.038 local terms energy: -170.861178 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -23.332 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: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -600.542908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542908 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -178.682 Base-Backbone interact. energy: -0.597 local terms energy: -183.877556 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -52.471 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: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -584.646854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646854 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -179.516 Base-Backbone interact. energy: -0.709 local terms energy: -187.694308 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -564.072813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072813 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.462 local terms energy: -165.259745 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -556.814082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.814082 (E_RNA) where: Base-Base interactions energy: -385.365 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.246 local terms energy: -171.203330 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -540.855557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855557 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.639 local terms energy: -164.785863 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -42.517 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -534.528618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.528618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.528618 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.048 local terms energy: -147.888723 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -427.094452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.094452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.094452 (E_RNA) where: Base-Base interactions energy: -292.245 where: short stacking energy: -132.142 Base-Backbone interact. energy: 1.064 local terms energy: -135.913144 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -433.129558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.129558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.129558 (E_RNA) where: Base-Base interactions energy: -306.999 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.403 local terms energy: -125.727335 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -393.040522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.040522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.040522 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -113.255 Base-Backbone interact. energy: -0.139 local terms energy: -128.145406 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -591.871630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871630 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -172.881 Base-Backbone interact. energy: -1.034 local terms energy: -173.388399 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -47.612 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -593.959199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.959199 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -182.063 Base-Backbone interact. energy: -0.038 local terms energy: -183.284092 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -52.469 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: 203 Temperature: 1.000000 Total energy: -596.914233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.914233 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -188.206 Base-Backbone interact. energy: -0.007 local terms energy: -179.433836 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -577.936185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936185 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.467 local terms energy: -179.915247 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -50.712 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -568.334916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334916 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.716 local terms energy: -173.391361 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -545.546912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.546912 (E_RNA) where: Base-Base interactions energy: -386.521 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.507 local terms energy: -158.518423 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -533.241576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.241576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.241576 (E_RNA) where: Base-Base interactions energy: -380.763 where: short stacking energy: -157.810 Base-Backbone interact. energy: -1.136 local terms energy: -151.343269 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.000 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -432.264552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.264552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.264552 (E_RNA) where: Base-Base interactions energy: -317.027 where: short stacking energy: -128.146 Base-Backbone interact. energy: 0.939 local terms energy: -116.176062 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -416.142616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.142616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.142616 (E_RNA) where: Base-Base interactions energy: -282.315 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.374 local terms energy: -133.453408 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -28.951 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -386.820269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.820269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.820269 (E_RNA) where: Base-Base interactions energy: -279.980 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.565 local terms energy: -106.275020 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -17.670 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -611.076583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.076583 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.096 local terms energy: -176.821697 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -590.261909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261909 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.311 local terms energy: -179.574927 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -584.081894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081894 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -166.498 Base-Backbone interact. energy: 1.969 local terms energy: -182.274668 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -55.354 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -570.518620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518620 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.302 local terms energy: -156.261487 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.137 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -571.426068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426068 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.775 local terms energy: -173.259089 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -552.357683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357683 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.569 local terms energy: -155.674747 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -544.630805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.630805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.630805 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.180 local terms energy: -158.545498 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -421.751122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.751122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.751122 (E_RNA) where: Base-Base interactions energy: -287.809 where: short stacking energy: -114.942 Base-Backbone interact. energy: -0.888 local terms energy: -133.054012 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -405.772180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.772180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.772180 (E_RNA) where: Base-Base interactions energy: -272.032 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.533 local terms energy: -133.206559 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -400.204569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.204569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.204569 (E_RNA) where: Base-Base interactions energy: -280.989 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.767 local terms energy: -118.448472 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -607.120598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120598 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -183.820 Base-Backbone interact. energy: -0.306 local terms energy: -178.907723 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -24.643 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -599.703762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.703762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703762 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.065 local terms energy: -184.408764 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -578.136874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136874 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.317 local terms energy: -172.410947 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -586.422330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422330 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.100 local terms energy: -169.046402 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -27.314 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -560.664715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.664715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664715 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.254 local terms energy: -166.895044 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -544.185266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.185266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185266 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.325 local terms energy: -169.343105 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -19.169 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -539.421607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.421607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.421607 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -146.904 Base-Backbone interact. energy: -0.778 local terms energy: -154.151690 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -424.317553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.317553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.317553 (E_RNA) where: Base-Base interactions energy: -289.297 where: short stacking energy: -121.361 Base-Backbone interact. energy: -1.617 local terms energy: -133.403632 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -21.345 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: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -419.118816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.118816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.118816 (E_RNA) where: Base-Base interactions energy: -281.020 where: short stacking energy: -123.215 Base-Backbone interact. energy: 0.417 local terms energy: -138.516734 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -396.571525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571525 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -117.697 Base-Backbone interact. energy: -0.951 local terms energy: -125.970172 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -600.852454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852454 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.108 local terms energy: -187.343519 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.617957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617957 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.637 local terms energy: -174.837395 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -26.814 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -584.769534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769534 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.478 local terms energy: -178.592007 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -573.441214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441214 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.989 local terms energy: -164.407765 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -542.794517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.794517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794517 (E_RNA) where: Base-Base interactions energy: -374.733 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.610 local terms energy: -167.452125 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -552.923281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923281 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.601 local terms energy: -164.953533 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -535.026111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.026111 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.570 local terms energy: -152.627209 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -430.695263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.695263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.695263 (E_RNA) where: Base-Base interactions energy: -296.104 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.149 local terms energy: -134.441983 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -28.400 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -432.756813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.756813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.756813 (E_RNA) where: Base-Base interactions energy: -280.801 where: short stacking energy: -125.749 Base-Backbone interact. energy: 0.099 local terms energy: -152.054308 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -400.794151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.794151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.794151 (E_RNA) where: Base-Base interactions energy: -266.777 where: short stacking energy: -115.035 Base-Backbone interact. energy: 1.731 local terms energy: -135.748112 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -30.672 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: 207 Temperature: 0.900000 Total energy: -616.574462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.574462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.574462 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -188.431 Base-Backbone interact. energy: -0.166 local terms energy: -184.353374 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -603.716895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716895 (E_RNA) where: Base-Base interactions energy: -419.625 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.106 local terms energy: -183.986049 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -593.036952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036952 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.403 local terms energy: -169.267738 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -559.962982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.962982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.962982 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.202 local terms energy: -167.745528 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.481 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -546.393665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.393665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.393665 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.113 local terms energy: -157.220653 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -52.307 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: 207 Temperature: 1.150000 Total energy: -535.675507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675507 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -159.070 Base-Backbone interact. energy: -1.380 local terms energy: -149.371985 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -549.342212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342212 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.116 local terms energy: -150.389599 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -46.248 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -432.575477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.575477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.575477 (E_RNA) where: Base-Base interactions energy: -288.308 where: short stacking energy: -128.163 Base-Backbone interact. energy: -1.108 local terms energy: -143.159077 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -414.782741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.782741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.782741 (E_RNA) where: Base-Base interactions energy: -279.286 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.185 local terms energy: -135.311826 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -412.301440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.301440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.301440 (E_RNA) where: Base-Base interactions energy: -283.791 where: short stacking energy: -122.287 Base-Backbone interact. energy: 2.239 local terms energy: -130.749677 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.517720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.517720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517720 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.229 local terms energy: -179.922344 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -599.698157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.698157 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -183.694 Base-Backbone interact. energy: -0.695 local terms energy: -178.481240 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -28.520 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -596.664935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664935 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.746 local terms energy: -173.217152 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -26.661 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: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -565.248187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.248187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.248187 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.057 local terms energy: -175.396718 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.642 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: 208 Temperature: 1.100000 Total energy: -553.940030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940030 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.151 local terms energy: -157.742356 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.851 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -547.376710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.376710 (E_RNA) where: Base-Base interactions energy: -386.304 where: short stacking energy: -150.971 Base-Backbone interact. energy: 2.527 local terms energy: -163.599839 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -538.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928975 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.966 local terms energy: -149.038372 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -42.837 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -420.627158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.627158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.627158 (E_RNA) where: Base-Base interactions energy: -278.971 where: short stacking energy: -121.450 Base-Backbone interact. energy: -2.655 local terms energy: -139.001640 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -29.863 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -407.736851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.736851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.736851 (E_RNA) where: Base-Base interactions energy: -280.599 where: short stacking energy: -107.582 Base-Backbone interact. energy: -1.291 local terms energy: -125.847792 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -23.599 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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -413.128190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.128190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.128190 (E_RNA) where: Base-Base interactions energy: -278.692 where: short stacking energy: -116.344 Base-Backbone interact. energy: 0.513 local terms energy: -134.949841 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -29.487 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -603.379105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379105 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.869 local terms energy: -183.059971 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -51.600 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -609.725556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.725556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.725556 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.845 local terms energy: -193.530672 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -26.613 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -590.017102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017102 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.346 local terms energy: -192.243275 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -574.036061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.036061 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.771 local terms energy: -172.232672 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -552.746041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.746041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746041 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.016 local terms energy: -167.195064 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -548.478239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.478239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.478239 (E_RNA) where: Base-Base interactions energy: -387.868 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.698 local terms energy: -159.912529 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -547.078670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078670 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.305 local terms energy: -158.306882 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -420.167452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.167452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.167452 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.408 local terms energy: -146.893968 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -411.133525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.133525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.133525 (E_RNA) where: Base-Base interactions energy: -275.732 where: short stacking energy: -113.477 Base-Backbone interact. energy: -0.308 local terms energy: -135.092881 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -401.269175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.269175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.269175 (E_RNA) where: Base-Base interactions energy: -276.174 where: short stacking energy: -125.230 Base-Backbone interact. energy: 1.892 local terms energy: -126.986761 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -26.629 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: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -607.755100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.755100 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -183.266 Base-Backbone interact. energy: 0.707 local terms energy: -175.682389 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -606.537118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.537118 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.011 local terms energy: -184.058709 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -27.108 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -590.443740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443740 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -171.206 Base-Backbone interact. energy: -1.157 local terms energy: -179.365021 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -576.317564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317564 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -170.336 Base-Backbone interact. energy: 0.483 local terms energy: -179.674492 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -23.544 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -576.097229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097229 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.865 local terms energy: -177.371189 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -555.496229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496229 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.197 local terms energy: -164.346861 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -552.973910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.973910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.973910 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.162 local terms energy: -170.198397 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.519 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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -414.365622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.365622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.365622 (E_RNA) where: Base-Base interactions energy: -277.022 where: short stacking energy: -128.698 Base-Backbone interact. energy: 1.406 local terms energy: -138.749690 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -404.793731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.793731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.793731 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.353 local terms energy: -131.366479 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -388.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.847849 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -116.543 Base-Backbone interact. energy: -1.126 local terms energy: -122.000849 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -610.223672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.223672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.223672 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -177.752 Base-Backbone interact. energy: 0.170 local terms energy: -186.310708 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -24.535 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -594.944857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944857 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -176.661 Base-Backbone interact. energy: -0.322 local terms energy: -184.167456 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -586.594123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594123 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -168.385 Base-Backbone interact. energy: 1.164 local terms energy: -174.225370 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -573.073993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.073993 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.309 local terms energy: -177.041045 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -564.184175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184175 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.001 local terms energy: -168.018228 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -20.293 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -552.917568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917568 (E_RNA) where: Base-Base interactions energy: -389.476 where: short stacking energy: -152.945 Base-Backbone interact. energy: -1.166 local terms energy: -162.275751 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -533.303997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.303997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303997 (E_RNA) where: Base-Base interactions energy: -362.909 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.898 local terms energy: -169.496811 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -45.188 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: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -443.773968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.773968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.773968 (E_RNA) where: Base-Base interactions energy: -306.324 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.712 local terms energy: -136.737989 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -38.170 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -400.550823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.550823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.550823 (E_RNA) where: Base-Base interactions energy: -269.447 where: short stacking energy: -117.614 Base-Backbone interact. energy: 3.069 local terms energy: -134.172638 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -403.934264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.934264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.934264 (E_RNA) where: Base-Base interactions energy: -278.988 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.411 local terms energy: -124.535113 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.112258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.112258 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.357 local terms energy: -184.803128 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -598.407804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407804 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -177.176 Base-Backbone interact. energy: 0.611 local terms energy: -187.123388 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -53.415 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -576.210280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.210280 (E_RNA) where: Base-Base interactions energy: -400.327 where: short stacking energy: -176.236 Base-Backbone interact. energy: -0.371 local terms energy: -175.512582 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -571.438820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438820 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.115 local terms energy: -166.268199 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -578.150122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150122 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.385 local terms energy: -172.203751 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -50.446 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -561.391654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.391654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.391654 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.079 local terms energy: -165.981285 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -527.731811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731811 (E_RNA) where: Base-Base interactions energy: -375.226 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.240 local terms energy: -152.265336 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.904 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -454.042297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.042297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.042297 (E_RNA) where: Base-Base interactions energy: -317.299 where: short stacking energy: -135.590 Base-Backbone interact. energy: 1.777 local terms energy: -138.519832 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -403.166580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.166580 (E_RNA) where: Base-Base interactions energy: -275.249 where: short stacking energy: -111.843 Base-Backbone interact. energy: -0.766 local terms energy: -127.151757 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.684 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: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -413.315894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.315894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.315894 (E_RNA) where: Base-Base interactions energy: -270.086 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.486 local terms energy: -142.743209 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -22.401 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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -597.694143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694143 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -170.452 Base-Backbone interact. energy: 0.294 local terms energy: -162.501510 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -607.106978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106978 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -182.975 Base-Backbone interact. energy: -0.212 local terms energy: -192.921969 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -588.371689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.371689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371689 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.052 local terms energy: -176.919070 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -578.153529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153529 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.501 local terms energy: -169.405139 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.624 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -580.945266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945266 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -173.169 Base-Backbone interact. energy: 0.679 local terms energy: -172.766214 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -53.492 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -553.263924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263924 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.121 local terms energy: -160.579310 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -523.407364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.407364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.407364 (E_RNA) where: Base-Base interactions energy: -369.336 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.298 local terms energy: -153.773366 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -45.569 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: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -446.131876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.131876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131876 (E_RNA) where: Base-Base interactions energy: -316.309 where: short stacking energy: -119.033 Base-Backbone interact. energy: -1.163 local terms energy: -128.660751 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -421.254998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.254998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.254998 (E_RNA) where: Base-Base interactions energy: -283.149 where: short stacking energy: -122.747 Base-Backbone interact. energy: -0.984 local terms energy: -137.121995 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -33.654 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -404.762592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.762592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.762592 (E_RNA) where: Base-Base interactions energy: -279.524 where: short stacking energy: -120.433 Base-Backbone interact. energy: -1.548 local terms energy: -123.690593 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -621.435616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.435616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.435616 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -196.865 Base-Backbone interact. energy: -0.534 local terms energy: -188.730193 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.443020 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.681 local terms energy: -180.237294 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -53.260 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521350 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.264 local terms energy: -188.833714 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -55.003 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -584.011067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.011067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011067 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.545 local terms energy: -176.916077 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -573.676187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.676187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676187 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.012 local terms energy: -159.903992 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.478 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -561.042603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.042603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.042603 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -144.682 Base-Backbone interact. energy: -0.969 local terms energy: -172.910378 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -519.951349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951349 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.948 local terms energy: -154.249320 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -416.284386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.284386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.284386 (E_RNA) where: Base-Base interactions energy: -278.823 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.824 local terms energy: -136.636699 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -405.616148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.616148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.616148 (E_RNA) where: Base-Base interactions energy: -272.687 where: short stacking energy: -123.676 Base-Backbone interact. energy: -1.038 local terms energy: -131.891396 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -414.849180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.849180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.849180 (E_RNA) where: Base-Base interactions energy: -282.836 where: short stacking energy: -125.443 Base-Backbone interact. energy: 0.736 local terms energy: -132.749964 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -619.403476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.403476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.403476 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -182.938 Base-Backbone interact. energy: -0.201 local terms energy: -191.166358 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -596.918261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.918261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918261 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.984 local terms energy: -172.338478 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -593.258232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.258232 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.299 local terms energy: -186.074122 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -573.840809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840809 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -177.939 Base-Backbone interact. energy: -0.111 local terms energy: -171.612292 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -554.466435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.466435 (E_RNA) where: Base-Base interactions energy: -396.847 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.456 local terms energy: -157.164370 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -571.859437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859437 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -167.235 Base-Backbone interact. energy: -1.321 local terms energy: -165.175208 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -47.784 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -523.771075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.771075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.771075 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.143 local terms energy: -134.534509 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -34.009 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -391.747591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.747591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.747591 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.386 local terms energy: -127.228274 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -23.403 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -400.300237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.300237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.300237 (E_RNA) where: Base-Base interactions energy: -273.126 where: short stacking energy: -131.350 Base-Backbone interact. energy: -0.144 local terms energy: -127.029945 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -399.246321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.246321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.246321 (E_RNA) where: Base-Base interactions energy: -262.487 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.285 local terms energy: -136.475060 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -607.117159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.117159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117159 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -178.302 Base-Backbone interact. energy: -1.405 local terms energy: -185.716735 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -586.476814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476814 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.563 local terms energy: -181.162427 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.453 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: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -587.002004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002004 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.222 local terms energy: -175.816085 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -27.946 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: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -578.243501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243501 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -177.054 Base-Backbone interact. energy: -0.641 local terms energy: -185.647242 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -567.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830937 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.093 local terms energy: -173.922346 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -556.270117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.270117 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.013 local terms energy: -163.533301 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -483.733076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.733076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.733076 (E_RNA) where: Base-Base interactions energy: -358.441 where: short stacking energy: -130.727 Base-Backbone interact. energy: -1.527 local terms energy: -123.765158 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -25.542 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -409.119412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.119412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.119412 (E_RNA) where: Base-Base interactions energy: -277.636 where: short stacking energy: -129.978 Base-Backbone interact. energy: 0.163 local terms energy: -131.646814 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -418.912253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.912253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.912253 (E_RNA) where: Base-Base interactions energy: -283.375 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.190 local terms energy: -135.347930 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -411.090920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.090920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.090920 (E_RNA) where: Base-Base interactions energy: -273.823 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.291 local terms energy: -136.976382 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -612.276656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.276656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.276656 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -188.450 Base-Backbone interact. energy: -0.053 local terms energy: -186.897070 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -53.237 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -596.751883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751883 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.063 local terms energy: -161.107444 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -55.775 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -591.907822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907822 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.005 local terms energy: -180.653833 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -52.616 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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -577.272014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272014 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.154 local terms energy: -178.137077 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -563.478750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478750 (E_RNA) where: Base-Base interactions energy: -396.181 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.364 local terms energy: -166.933967 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -554.042484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042484 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -157.682 Base-Backbone interact. energy: 1.055 local terms energy: -159.742193 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -42.325 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: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -531.025133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.025133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025133 (E_RNA) where: Base-Base interactions energy: -377.135 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.107 local terms energy: -153.783623 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -43.616 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: 217 Temperature: 1.250000 Total energy: -434.643091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.643091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.643091 (E_RNA) where: Base-Base interactions energy: -296.749 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.049 local terms energy: -137.844927 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -397.916733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.916733 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.310 local terms energy: -121.506206 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -18.601 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: 217 Temperature: 1.350000 Total energy: -396.529229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.529229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.529229 (E_RNA) where: Base-Base interactions energy: -273.339 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.283 local terms energy: -122.907172 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -606.797870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797870 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.288 local terms energy: -190.031875 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -52.038 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: 218 Temperature: 0.950000 Total energy: -599.172632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172632 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.494 local terms energy: -187.374354 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -26.267 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -582.728148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728148 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.056 local terms energy: -168.152117 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -590.267585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267585 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.074 local terms energy: -185.299101 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -22.881 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -563.132851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132851 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.301 local terms energy: -162.357966 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -578.180006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.180006 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.240 local terms energy: -171.200086 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -536.068908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.068908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.068908 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -160.384 Base-Backbone interact. energy: 0.659 local terms energy: -152.333703 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -411.231060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.231060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.231060 (E_RNA) where: Base-Base interactions energy: -281.072 where: short stacking energy: -118.113 Base-Backbone interact. energy: 3.117 local terms energy: -133.276455 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -413.503234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.503234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.503234 (E_RNA) where: Base-Base interactions energy: -274.115 where: short stacking energy: -118.378 Base-Backbone interact. energy: 0.870 local terms energy: -140.258747 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -31.290 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: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -405.065232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.065232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.065232 (E_RNA) where: Base-Base interactions energy: -268.733 where: short stacking energy: -115.977 Base-Backbone interact. energy: -1.621 local terms energy: -134.711311 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -602.929416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.929416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.929416 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.168 local terms energy: -171.375385 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -602.641312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.641312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.641312 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.739 local terms energy: -186.958102 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -583.107745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107745 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.268 local terms energy: -176.906534 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.486 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: 219 Temperature: 1.050000 Total energy: -572.767034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767034 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.277 local terms energy: -170.828503 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.461 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -568.194459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.194459 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -162.087 Base-Backbone interact. energy: -1.124 local terms energy: -186.259445 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -25.347 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -550.868986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.868986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.868986 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.744 local terms energy: -166.970223 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.996 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -568.297242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.297242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297242 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.337 local terms energy: -171.585376 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -399.194675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.194675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.194675 (E_RNA) where: Base-Base interactions energy: -271.256 where: short stacking energy: -120.312 Base-Backbone interact. energy: 0.038 local terms energy: -127.976334 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -416.953119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.953119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.953119 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.511 local terms energy: -156.118250 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -30.081 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: 219 Temperature: 1.350000 Total energy: -399.296091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.296091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.296091 (E_RNA) where: Base-Base interactions energy: -271.917 where: short stacking energy: -112.953 Base-Backbone interact. energy: -0.562 local terms energy: -126.816963 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -597.951774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951774 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.035 local terms energy: -181.601101 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.138 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -605.111076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.111076 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -186.865 Base-Backbone interact. energy: -0.912 local terms energy: -183.886306 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -598.512072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512072 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.835 local terms energy: -171.371575 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -560.762683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.762683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.762683 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.247 local terms energy: -157.886458 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.952 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -568.742566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.742566 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.203 local terms energy: -168.182508 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -21.926 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -562.920461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920461 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -158.105 Base-Backbone interact. energy: 0.849 local terms energy: -169.778789 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.419 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -539.450649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450649 (E_RNA) where: Base-Base interactions energy: -382.230 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.171 local terms energy: -157.049760 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.783 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -423.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.563423 (E_RNA) where: Base-Base interactions energy: -277.088 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.437 local terms energy: -146.037774 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -31.692 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -404.594194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.594194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.594194 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -112.131 Base-Backbone interact. energy: -0.030 local terms energy: -122.615563 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -25.737 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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -402.019993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.019993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.019993 (E_RNA) where: Base-Base interactions energy: -267.443 where: short stacking energy: -114.765 Base-Backbone interact. energy: 2.662 local terms energy: -137.238453 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -602.721897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.721897 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.217 local terms energy: -186.652408 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -591.245395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.245395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245395 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.019 local terms energy: -182.286331 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -53.071 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: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.362909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.362909 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -182.237 Base-Backbone interact. energy: -0.975 local terms energy: -185.429441 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -26.616 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -578.319868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.319868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319868 (E_RNA) where: Base-Base interactions energy: -395.367 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.346 local terms energy: -182.606988 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -568.287477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.287477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.287477 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.003 local terms energy: -168.267426 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -552.133614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133614 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -155.826 Base-Backbone interact. energy: 1.963 local terms energy: -166.601982 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -543.409861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.409861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.409861 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.279 local terms energy: -155.844003 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -50.026 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: 221 Temperature: 1.250000 Total energy: -428.866904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.866904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.866904 (E_RNA) where: Base-Base interactions energy: -292.187 where: short stacking energy: -129.570 Base-Backbone interact. energy: -2.370 local terms energy: -134.309871 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -415.929610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.929610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.929610 (E_RNA) where: Base-Base interactions energy: -271.994 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.548 local terms energy: -143.387825 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -415.840781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.840781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.840781 (E_RNA) where: Base-Base interactions energy: -283.641 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.540 local terms energy: -131.660273 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -613.896600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.896600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.896600 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -186.529 Base-Backbone interact. energy: -0.253 local terms energy: -170.534267 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -22.829 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: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -596.736569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.736569 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.239 local terms energy: -190.120938 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -599.470627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470627 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -177.181 Base-Backbone interact. energy: -0.152 local terms energy: -179.821947 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -54.161 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: 222 Temperature: 1.050000 Total energy: -583.110397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.110397 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -180.534 Base-Backbone interact. energy: -0.197 local terms energy: -181.865237 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -53.990 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -565.392555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392555 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.149 local terms energy: -159.660354 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -43.180 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -549.601053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.601053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601053 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.488 local terms energy: -159.180832 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -44.154 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -549.306984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.306984 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.240 local terms energy: -168.789933 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -443.639184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.639184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.639184 (E_RNA) where: Base-Base interactions energy: -293.898 where: short stacking energy: -135.373 Base-Backbone interact. energy: 1.149 local terms energy: -150.890479 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -404.998831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.998831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.998831 (E_RNA) where: Base-Base interactions energy: -262.546 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.412 local terms energy: -142.040448 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -27.712 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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -395.673167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.673167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.673167 (E_RNA) where: Base-Base interactions energy: -272.487 where: short stacking energy: -113.939 Base-Backbone interact. energy: 1.801 local terms energy: -124.987440 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -624.006619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.006619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.006619 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.045 local terms energy: -190.666923 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -51.995 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -594.900866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900866 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.104 local terms energy: -182.221499 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -607.871773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.871773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871773 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.410 local terms energy: -191.818847 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -581.085020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085020 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -187.862 Base-Backbone interact. energy: 1.029 local terms energy: -176.007368 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -570.270161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270161 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.537 local terms energy: -172.313529 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -45.973 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -557.677192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677192 (E_RNA) where: Base-Base interactions energy: -392.306 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.157 local terms energy: -165.214579 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -542.984841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.984841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.984841 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -157.055 Base-Backbone interact. energy: -1.481 local terms energy: -151.352901 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -44.678 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -415.678767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.678767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.678767 (E_RNA) where: Base-Base interactions energy: -279.852 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.243 local terms energy: -135.583867 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -400.460810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.460810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.460810 (E_RNA) where: Base-Base interactions energy: -269.089 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.460 local terms energy: -130.912025 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -409.741866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.741866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.741866 (E_RNA) where: Base-Base interactions energy: -299.648 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.531 local terms energy: -109.563075 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -625.543332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.543332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.543332 (E_RNA) where: Base-Base interactions energy: -444.094 where: short stacking energy: -186.198 Base-Backbone interact. energy: -0.242 local terms energy: -181.207361 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -58.295 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.956852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.956852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956852 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -184.212 Base-Backbone interact. energy: -0.084 local terms energy: -173.681545 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.286 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: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -589.137617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.137617 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.633 local terms energy: -185.429020 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -52.249 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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -591.750686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750686 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.013 local terms energy: -173.482785 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -562.049737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.049737 (E_RNA) where: Base-Base interactions energy: -399.872 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.446 local terms energy: -161.731947 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -52.287 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -564.418477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418477 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.331 local terms energy: -158.988491 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -532.885171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885171 (E_RNA) where: Base-Base interactions energy: -373.956 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.085 local terms energy: -158.844567 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -419.095480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.095480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.095480 (E_RNA) where: Base-Base interactions energy: -306.878 where: short stacking energy: -121.889 Base-Backbone interact. energy: -1.524 local terms energy: -110.692764 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -408.287493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.287493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.287493 (E_RNA) where: Base-Base interactions energy: -276.347 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.321 local terms energy: -131.620160 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -383.642872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.642872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.642872 (E_RNA) where: Base-Base interactions energy: -260.346 where: short stacking energy: -106.393 Base-Backbone interact. energy: 0.232 local terms energy: -123.529434 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -609.454258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.454258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.454258 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.571 local terms energy: -187.426891 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -22.107 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -609.159208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.159208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.159208 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.036 local terms energy: -193.515776 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -585.342497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342497 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.288 local terms energy: -173.344267 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -44.930 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -572.375292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375292 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.715 local terms energy: -176.126172 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.857568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.857568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.857568 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.109 local terms energy: -177.453706 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -28.569 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: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -564.443277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.443277 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.613 local terms energy: -169.737541 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -540.887423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.887423 (E_RNA) where: Base-Base interactions energy: -374.244 where: short stacking energy: -153.279 Base-Backbone interact. energy: 0.995 local terms energy: -167.638273 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -25.792 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -420.741031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.741031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.741031 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.561 local terms energy: -126.288679 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -429.848331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.848331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.848331 (E_RNA) where: Base-Base interactions energy: -278.476 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.370 local terms energy: -151.002843 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -385.966458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.966458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.966458 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -118.761 Base-Backbone interact. energy: 0.452 local terms energy: -127.338073 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -608.848827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848827 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -180.743 Base-Backbone interact. energy: -0.255 local terms energy: -189.417637 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -599.985679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.985679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985679 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -174.776 Base-Backbone interact. energy: -0.064 local terms energy: -185.720311 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -57.619 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -580.817808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817808 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.752 local terms energy: -169.031074 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -45.242 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -575.778184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778184 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -179.986 Base-Backbone interact. energy: -0.122 local terms energy: -170.265880 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -56.396 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -566.663441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663441 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.168 local terms energy: -173.533347 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -47.946 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -562.549447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549447 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.043 local terms energy: -149.541377 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -543.113743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.113743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.113743 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.182 local terms energy: -156.819924 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -419.466216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.466216 (E_RNA) where: Base-Base interactions energy: -285.879 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.656 local terms energy: -132.930592 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -16.273 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -422.501208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.501208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.501208 (E_RNA) where: Base-Base interactions energy: -278.546 where: short stacking energy: -128.221 Base-Backbone interact. energy: -0.360 local terms energy: -143.595671 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -395.104327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.104327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104327 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -119.831 Base-Backbone interact. energy: -0.206 local terms energy: -131.972760 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -27.073 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: 227 Temperature: 0.900000 Total energy: -601.986098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986098 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -186.595 Base-Backbone interact. energy: -0.009 local terms energy: -177.306178 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -53.629 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -591.078457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078457 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.517 local terms energy: -159.139811 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -593.804294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804294 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -169.945 Base-Backbone interact. energy: -1.078 local terms energy: -175.726037 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -571.423183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423183 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.387 local terms energy: -170.592240 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -579.249600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.249600 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.389 local terms energy: -166.372400 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -549.885939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.885939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.885939 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.771 local terms energy: -153.389720 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -544.150750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.150750 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.654 local terms energy: -169.274118 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -410.061279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.061279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.061279 (E_RNA) where: Base-Base interactions energy: -276.094 where: short stacking energy: -121.638 Base-Backbone interact. energy: -2.134 local terms energy: -131.833671 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -423.620430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.620430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.620430 (E_RNA) where: Base-Base interactions energy: -276.908 where: short stacking energy: -119.024 Base-Backbone interact. energy: -0.987 local terms energy: -145.725627 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -399.491334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.491334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.491334 (E_RNA) where: Base-Base interactions energy: -253.413 where: short stacking energy: -110.540 Base-Backbone interact. energy: -0.034 local terms energy: -146.044550 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.217359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.217359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217359 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -188.064 Base-Backbone interact. energy: -1.379 local terms energy: -176.878064 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -590.840780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.840780 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.537 local terms energy: -181.264879 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -590.612563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612563 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.125 local terms energy: -167.735922 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -572.077503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.077503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077503 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -164.232 Base-Backbone interact. energy: -1.494 local terms energy: -157.827527 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -567.222192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222192 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.271 local terms energy: -170.180580 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.917 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: 228 Temperature: 1.150000 Total energy: -559.393121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393121 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.737 local terms energy: -166.166512 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -533.689420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.689420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689420 (E_RNA) where: Base-Base interactions energy: -372.862 where: short stacking energy: -151.266 Base-Backbone interact. energy: -1.061 local terms energy: -159.766736 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -39.307 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -406.889962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.889962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.889962 (E_RNA) where: Base-Base interactions energy: -275.730 where: short stacking energy: -118.982 Base-Backbone interact. energy: -0.429 local terms energy: -130.730463 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -416.674732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.674732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.674732 (E_RNA) where: Base-Base interactions energy: -288.814 where: short stacking energy: -121.256 Base-Backbone interact. energy: 0.397 local terms energy: -128.257617 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -378.243025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.243025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.243025 (E_RNA) where: Base-Base interactions energy: -271.263 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.254 local terms energy: -106.725450 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -23.374 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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -609.264351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264351 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -181.005 Base-Backbone interact. energy: -0.616 local terms energy: -188.987229 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -27.797 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -592.621917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621917 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.083 local terms energy: -180.040972 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.182 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -586.046655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046655 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.052 local terms energy: -184.448327 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -46.719 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -568.244115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244115 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.658 local terms energy: -175.480707 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.710 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -565.005378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005378 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.049 local terms energy: -164.268359 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.798 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -552.690942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690942 (E_RNA) where: Base-Base interactions energy: -396.636 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.781 local terms energy: -155.274095 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -543.056265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.056265 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.460 local terms energy: -153.514794 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -41.241 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -428.376606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.376606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.376606 (E_RNA) where: Base-Base interactions energy: -301.686 where: short stacking energy: -124.787 Base-Backbone interact. energy: -0.086 local terms energy: -126.605035 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -26.359 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: 229 Temperature: 1.300000 Total energy: -412.822652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.822652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.822652 (E_RNA) where: Base-Base interactions energy: -267.109 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.070 local terms energy: -145.643577 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -405.040576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.040576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.040576 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -115.988 Base-Backbone interact. energy: 0.809 local terms energy: -134.007313 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -617.347856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.347856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.347856 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -183.526 Base-Backbone interact. energy: -0.091 local terms energy: -179.761777 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -596.813005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813005 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -184.552 Base-Backbone interact. energy: -0.596 local terms energy: -179.059650 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -29.334 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -580.311632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.311632 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -174.437 Base-Backbone interact. energy: -0.063 local terms energy: -179.038718 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -576.901740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901740 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.436 local terms energy: -168.820516 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -21.013 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -570.531323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.531323 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -178.306 Base-Backbone interact. energy: -0.015 local terms energy: -171.568850 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -50.643 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -567.960218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.960218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960218 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -159.058 Base-Backbone interact. energy: -1.347 local terms energy: -180.200148 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -527.612916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.612916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.612916 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.411 local terms energy: -155.492850 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -436.124894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.124894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.124894 (E_RNA) where: Base-Base interactions energy: -296.491 where: short stacking energy: -128.357 Base-Backbone interact. energy: -1.238 local terms energy: -138.395835 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -24.514 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -407.623661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.623661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.623661 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -121.704 Base-Backbone interact. energy: -0.104 local terms energy: -124.912616 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -394.033219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.033219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.033219 (E_RNA) where: Base-Base interactions energy: -255.195 where: short stacking energy: -102.347 Base-Backbone interact. energy: -0.073 local terms energy: -138.765356 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -615.343157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.343157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.343157 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -172.241 Base-Backbone interact. energy: -2.109 local terms energy: -181.323303 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -589.985865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.985865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985865 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -177.557 Base-Backbone interact. energy: -0.003 local terms energy: -171.109252 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -590.866220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.866220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866220 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.287 local terms energy: -187.901751 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -55.080 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: 231 Temperature: 1.050000 Total energy: -563.717367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717367 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -167.473 Base-Backbone interact. energy: 0.491 local terms energy: -166.217412 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -43.413 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -560.171205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171205 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.319 local terms energy: -177.453637 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -44.544 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -552.443032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.443032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443032 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.019 local terms energy: -158.424327 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -47.787 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -551.162282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.162282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.162282 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.113 local terms energy: -160.953342 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -420.714188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.714188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.714188 (E_RNA) where: Base-Base interactions energy: -288.023 where: short stacking energy: -126.023 Base-Backbone interact. energy: -1.040 local terms energy: -131.651181 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -403.899178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.899178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.899178 (E_RNA) where: Base-Base interactions energy: -273.762 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.184 local terms energy: -129.953646 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -412.011544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.011544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.011544 (E_RNA) where: Base-Base interactions energy: -278.112 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.133 local terms energy: -133.766282 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -608.826497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826497 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.897 local terms energy: -183.403018 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -601.498039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498039 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -175.830 Base-Backbone interact. energy: -0.600 local terms energy: -173.775652 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -591.574802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574802 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -181.977 Base-Backbone interact. energy: -0.307 local terms energy: -162.235985 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -574.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822033 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.319 local terms energy: -167.672656 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -567.273471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273471 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.309 local terms energy: -161.079704 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -45.661 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -531.230276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.230276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.230276 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.607 local terms energy: -152.014940 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -545.057825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057825 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -146.860 Base-Backbone interact. energy: -1.257 local terms energy: -171.779379 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -421.688934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.688934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.688934 (E_RNA) where: Base-Base interactions energy: -275.530 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.112 local terms energy: -146.047774 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -32.339 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -378.944799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.944799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.944799 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.235 local terms energy: -125.145385 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -400.998689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.998689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.998689 (E_RNA) where: Base-Base interactions energy: -262.376 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.065 local terms energy: -138.558099 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -602.674347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.674347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674347 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -175.579 Base-Backbone interact. energy: -0.007 local terms energy: -170.315302 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -591.625918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.625918 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.153 local terms energy: -185.313982 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -586.445576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445576 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.195 local terms energy: -173.343671 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -47.960 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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -579.946851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946851 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.423 local terms energy: -177.184526 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -53.778 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -559.762712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762712 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.128 local terms energy: -164.960076 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.014 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -546.913308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913308 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.388 local terms energy: -170.038578 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -521.849136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.849136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.849136 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -145.460 Base-Backbone interact. energy: 1.223 local terms energy: -153.120192 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -426.180365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.180365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.180365 (E_RNA) where: Base-Base interactions energy: -282.955 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.426 local terms energy: -142.799302 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -383.594623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.594623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.594623 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -105.574 Base-Backbone interact. energy: -0.517 local terms energy: -125.405625 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -402.887493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.887493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.887493 (E_RNA) where: Base-Base interactions energy: -275.150 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.409 local terms energy: -127.328536 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -602.423678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.423678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423678 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -183.889 Base-Backbone interact. energy: -0.608 local terms energy: -177.468015 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -52.885 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -599.488638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.488638 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -169.794 Base-Backbone interact. energy: 0.531 local terms energy: -190.104144 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -580.242755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242755 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.325 local terms energy: -175.104802 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -54.073 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -576.763034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.763034 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.257 local terms energy: -176.578965 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -566.093362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.093362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.093362 (E_RNA) where: Base-Base interactions energy: -386.236 where: short stacking energy: -162.747 Base-Backbone interact. energy: 0.830 local terms energy: -180.687557 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -24.160 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -537.646483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.646483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.646483 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.588 local terms energy: -164.472739 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -538.459080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.459080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.459080 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -152.994 Base-Backbone interact. energy: 0.395 local terms energy: -149.044070 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -422.872222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.872222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.872222 (E_RNA) where: Base-Base interactions energy: -280.811 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.170 local terms energy: -141.891437 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -394.777872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.777872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.777872 (E_RNA) where: Base-Base interactions energy: -266.289 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.346 local terms energy: -128.142966 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.208 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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -408.581830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.581830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.581830 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.189 local terms energy: -130.399333 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -610.967261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.967261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967261 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -185.863 Base-Backbone interact. energy: -0.131 local terms energy: -186.164399 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -602.255262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255262 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.153 local terms energy: -177.343423 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -51.860 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: 235 Temperature: 1.000000 Total energy: -578.730446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730446 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.284 local terms energy: -178.319219 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -572.650069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650069 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.323 local terms energy: -174.606208 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -27.798 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -542.471755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.471755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471755 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.207 local terms energy: -165.824435 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -534.068485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.068485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.068485 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.829 local terms energy: -154.145106 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -539.785387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.785387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785387 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.065 local terms energy: -154.643976 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -41.721 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -434.234769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.234769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.234769 (E_RNA) where: Base-Base interactions energy: -290.725 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.163 local terms energy: -143.347092 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -410.428322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.428322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.428322 (E_RNA) where: Base-Base interactions energy: -266.667 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.586 local terms energy: -143.175983 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -29.106 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -402.848057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.848057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.848057 (E_RNA) where: Base-Base interactions energy: -271.516 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.167 local terms energy: -131.164918 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -622.882052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.882052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.882052 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -177.394 Base-Backbone interact. energy: 2.738 local terms energy: -185.321360 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -27.181 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: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -600.887939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.887939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887939 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -184.137 Base-Backbone interact. energy: -0.620 local terms energy: -176.986256 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -580.094771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094771 (E_RNA) where: Base-Base interactions energy: -405.948 where: short stacking energy: -167.845 Base-Backbone interact. energy: -1.037 local terms energy: -173.109826 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -556.420541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.420541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420541 (E_RNA) where: Base-Base interactions energy: -385.317 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.010 local terms energy: -171.093965 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -565.702048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.702048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702048 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.935 local terms energy: -165.821123 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -26.733 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -546.867860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.867860 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -154.295 Base-Backbone interact. energy: 0.170 local terms energy: -152.896963 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -546.285079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285079 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.109 local terms energy: -157.035372 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -433.091987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.091987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.091987 (E_RNA) where: Base-Base interactions energy: -298.025 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.446 local terms energy: -134.621123 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -431.973254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.973254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.973254 (E_RNA) where: Base-Base interactions energy: -281.551 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.336 local terms energy: -150.086823 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -32.968 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -411.126098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.126098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.126098 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.890 local terms energy: -138.061125 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -632.966522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.966522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.966522 (E_RNA) where: Base-Base interactions energy: -444.587 where: short stacking energy: -182.847 Base-Backbone interact. energy: -0.191 local terms energy: -188.189105 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -597.124886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124886 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.084 local terms energy: -184.942351 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -579.748754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748754 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.008 local terms energy: -160.201253 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -573.961329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961329 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -158.287 Base-Backbone interact. energy: -1.073 local terms energy: -170.250110 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -553.086565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086565 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.622 local terms energy: -166.643641 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -26.538 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -565.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172895 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -164.953 Base-Backbone interact. energy: 0.009 local terms energy: -161.494690 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -19.083 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -544.406566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406566 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.030 local terms energy: -165.539357 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -438.975302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.975302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.975302 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -136.847 Base-Backbone interact. energy: -2.506 local terms energy: -129.071772 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -434.002138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.002138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.002138 (E_RNA) where: Base-Base interactions energy: -286.128 where: short stacking energy: -129.615 Base-Backbone interact. energy: -0.132 local terms energy: -147.741602 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -388.000219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.000219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.000219 (E_RNA) where: Base-Base interactions energy: -257.105 where: short stacking energy: -109.955 Base-Backbone interact. energy: -0.649 local terms energy: -130.245900 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -625.490698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.490698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.490698 (E_RNA) where: Base-Base interactions energy: -446.506 where: short stacking energy: -171.258 Base-Backbone interact. energy: -1.586 local terms energy: -177.398776 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -594.138748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.138748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.138748 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -177.308 Base-Backbone interact. energy: 0.246 local terms energy: -180.406218 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -584.277477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277477 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.788 local terms energy: -166.319956 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -570.573246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573246 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -157.335 Base-Backbone interact. energy: 0.347 local terms energy: -180.648310 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -571.590725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590725 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.016 local terms energy: -171.146286 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -535.972378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.972378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.972378 (E_RNA) where: Base-Base interactions energy: -381.812 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.331 local terms energy: -153.829358 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -556.746010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.746010 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.008 local terms energy: -160.492920 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -422.335258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.335258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.335258 (E_RNA) where: Base-Base interactions energy: -284.735 where: short stacking energy: -127.145 Base-Backbone interact. energy: 0.527 local terms energy: -138.127102 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -401.484036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.484036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.484036 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -123.459 Base-Backbone interact. energy: -0.230 local terms energy: -129.865040 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -377.904796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.904796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.904796 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -106.574 Base-Backbone interact. energy: -0.217 local terms energy: -117.866525 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -18.854 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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -626.804040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.804040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.804040 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -172.961 Base-Backbone interact. energy: -1.056 local terms energy: -191.518194 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -597.740223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740223 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.311 local terms energy: -174.771927 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -587.728699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728699 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.004 local terms energy: -174.278246 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -572.090586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090586 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.039 local terms energy: -167.737678 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -560.231223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.231223 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.372 local terms energy: -164.147255 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -555.481648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.481648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481648 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.289 local terms energy: -158.652718 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -501.909627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.909627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.909627 (E_RNA) where: Base-Base interactions energy: -355.200 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.864 local terms energy: -145.846316 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -427.818660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.818660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.818660 (E_RNA) where: Base-Base interactions energy: -291.234 where: short stacking energy: -131.675 Base-Backbone interact. energy: 0.628 local terms energy: -137.213236 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -35.126 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -399.715234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.715234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.715234 (E_RNA) where: Base-Base interactions energy: -270.534 where: short stacking energy: -109.817 Base-Backbone interact. energy: 2.480 local terms energy: -131.661575 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -21.688 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -394.769135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.769135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.769135 (E_RNA) where: Base-Base interactions energy: -261.563 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.385 local terms energy: -132.821086 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -603.131552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.131552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131552 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.232 local terms energy: -184.256903 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -48.114 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -596.159831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.159831 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.060 local terms energy: -188.039974 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -52.237 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -582.484154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484154 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.761 local terms energy: -170.085277 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.598 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -572.608731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608731 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.716 local terms energy: -168.591802 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.051 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -557.818794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818794 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.471 local terms energy: -144.163858 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -42.606 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -560.181377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.181377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.181377 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.787 local terms energy: -160.858048 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -526.042618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.042618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042618 (E_RNA) where: Base-Base interactions energy: -360.612 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.929 local terms energy: -164.501009 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -410.645764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.645764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.645764 (E_RNA) where: Base-Base interactions energy: -275.600 where: short stacking energy: -106.723 Base-Backbone interact. energy: -1.058 local terms energy: -133.987315 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -20.153 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -379.639360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.639360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639360 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.584 local terms energy: -114.896342 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -371.669151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.669151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.669151 (E_RNA) where: Base-Base interactions energy: -252.453 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.566 local terms energy: -118.650324 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -25.912 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -606.934543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.934543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.934543 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -186.020 Base-Backbone interact. energy: -0.216 local terms energy: -179.242752 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -48.522 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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -591.949549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949549 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -177.228 Base-Backbone interact. energy: -0.046 local terms energy: -172.605640 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -572.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922108 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.016 local terms energy: -170.953308 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -562.336603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336603 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.218 local terms energy: -159.450871 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -42.835 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: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.338763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338763 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.302 local terms energy: -164.781110 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.909 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -550.543233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.543233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.543233 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.710 local terms energy: -167.064652 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.464 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -531.000879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.000879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.000879 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.170 local terms energy: -154.968888 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -411.892327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.892327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.892327 (E_RNA) where: Base-Base interactions energy: -277.389 where: short stacking energy: -118.922 Base-Backbone interact. energy: -1.284 local terms energy: -133.219660 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -383.564217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.564217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.564217 (E_RNA) where: Base-Base interactions energy: -246.415 where: short stacking energy: -100.242 Base-Backbone interact. energy: -0.269 local terms energy: -136.880832 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -23.270 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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -386.992471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.992471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.992471 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -100.261 Base-Backbone interact. energy: 0.330 local terms energy: -129.008323 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -612.469198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.469198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.469198 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.151 local terms energy: -176.212799 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.173 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -592.735058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735058 (E_RNA) where: Base-Base interactions energy: -407.047 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.420 local terms energy: -185.268225 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -25.342 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -583.349071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349071 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -174.234 Base-Backbone interact. energy: 0.431 local terms energy: -172.744571 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -25.061 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -552.241406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.241406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241406 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.179 local terms energy: -165.288481 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -557.562615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.562615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.562615 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -163.346 Base-Backbone interact. energy: 0.283 local terms energy: -156.365415 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -563.540734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540734 (E_RNA) where: Base-Base interactions energy: -390.933 where: short stacking energy: -159.966 Base-Backbone interact. energy: 0.969 local terms energy: -173.577262 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -525.630192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.630192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.630192 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.205 local terms energy: -155.853190 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -409.426970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.426970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.426970 (E_RNA) where: Base-Base interactions energy: -271.976 where: short stacking energy: -113.740 Base-Backbone interact. energy: -1.207 local terms energy: -136.244100 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -409.693606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.693606 (E_RNA) where: Base-Base interactions energy: -286.581 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.782 local terms energy: -122.331220 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -394.095472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.095472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.095472 (E_RNA) where: Base-Base interactions energy: -253.255 where: short stacking energy: -106.377 Base-Backbone interact. energy: -1.027 local terms energy: -139.813316 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -25.601 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -613.476441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.476441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.476441 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -179.465 Base-Backbone interact. energy: -0.115 local terms energy: -183.852033 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -46.700 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -590.996147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.996147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.996147 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.392 local terms energy: -180.603945 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -585.680706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680706 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.971 local terms energy: -171.151747 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.851 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -573.519784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519784 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.045 local terms energy: -160.937208 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -48.236 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -536.604708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.604708 (E_RNA) where: Base-Base interactions energy: -385.583 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.038 local terms energy: -150.984031 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -45.645 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: 243 Temperature: 1.150000 Total energy: -556.091430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.091430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091430 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.088 local terms energy: -168.623017 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -43.183 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: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -492.098630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.098630 (E_RNA) where: Base-Base interactions energy: -349.592 where: short stacking energy: -136.064 Base-Backbone interact. energy: -0.169 local terms energy: -142.337741 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -406.191100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.191100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.191100 (E_RNA) where: Base-Base interactions energy: -274.008 where: short stacking energy: -119.508 Base-Backbone interact. energy: 0.884 local terms energy: -133.066532 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -421.300796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.300796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.300796 (E_RNA) where: Base-Base interactions energy: -286.851 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.163 local terms energy: -134.287386 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -397.607883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.607883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.607883 (E_RNA) where: Base-Base interactions energy: -267.820 where: short stacking energy: -118.256 Base-Backbone interact. energy: -0.518 local terms energy: -129.269911 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -608.598964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.598964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598964 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -183.671 Base-Backbone interact. energy: 0.261 local terms energy: -177.538359 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.928601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928601 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -181.365 Base-Backbone interact. energy: -0.044 local terms energy: -180.311694 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -23.480 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: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -578.444109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444109 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.079 local terms energy: -178.000063 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -50.106 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -562.201163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.201163 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.098 local terms energy: -172.733790 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -574.801557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801557 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -163.526 Base-Backbone interact. energy: -1.113 local terms energy: -163.414071 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -519.930365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.930365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.930365 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -151.154 Base-Backbone interact. energy: 0.143 local terms energy: -157.133903 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -43.009 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: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -512.379934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.379934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.379934 (E_RNA) where: Base-Base interactions energy: -367.739 where: short stacking energy: -157.287 Base-Backbone interact. energy: 1.404 local terms energy: -146.044309 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -420.125946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.125946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.125946 (E_RNA) where: Base-Base interactions energy: -281.465 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.706 local terms energy: -137.954281 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -413.795312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.795312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.795312 (E_RNA) where: Base-Base interactions energy: -277.182 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.529 local terms energy: -136.083983 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -390.801869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.801869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.801869 (E_RNA) where: Base-Base interactions energy: -259.003 where: short stacking energy: -108.942 Base-Backbone interact. energy: 0.736 local terms energy: -132.534223 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -609.544523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.544523 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.002 local terms energy: -183.514600 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.191512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191512 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.046 local terms energy: -175.702871 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -52.133 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -593.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690365 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.393 local terms energy: -175.809306 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.217 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -566.888919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888919 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.284 local terms energy: -151.766594 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -47.059 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -557.443746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443746 (E_RNA) where: Base-Base interactions energy: -381.089 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.747 local terms energy: -175.608059 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -45.696 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: 245 Temperature: 1.150000 Total energy: -514.141627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.141627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141627 (E_RNA) where: Base-Base interactions energy: -354.686 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.213 local terms energy: -159.242508 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -518.470605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.470605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.470605 (E_RNA) where: Base-Base interactions energy: -349.801 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.678 local terms energy: -167.991711 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -45.094 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -412.667780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.667780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.667780 (E_RNA) where: Base-Base interactions energy: -279.215 where: short stacking energy: -119.246 Base-Backbone interact. energy: 1.866 local terms energy: -135.319217 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.694 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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -413.676468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.676468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.676468 (E_RNA) where: Base-Base interactions energy: -266.930 where: short stacking energy: -112.817 Base-Backbone interact. energy: -0.044 local terms energy: -146.701723 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -400.231062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.231062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.231062 (E_RNA) where: Base-Base interactions energy: -272.072 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.271 local terms energy: -127.888258 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -623.902512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.902512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.902512 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -180.367 Base-Backbone interact. energy: -0.429 local terms energy: -180.722073 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -52.281 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -598.779302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.779302 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -181.824 Base-Backbone interact. energy: -0.650 local terms energy: -182.531849 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -29.468 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -583.827913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.827913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827913 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -164.125 Base-Backbone interact. energy: -1.253 local terms energy: -165.350915 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.553 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: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -571.796234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.796234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796234 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.766 local terms energy: -170.383175 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -42.575 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -555.675462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.675462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.675462 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.532 local terms energy: -164.263422 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -43.476 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -520.802328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.802328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.802328 (E_RNA) where: Base-Base interactions energy: -359.109 where: short stacking energy: -150.325 Base-Backbone interact. energy: 1.068 local terms energy: -162.760586 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -517.908675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.908675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.908675 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.682 local terms energy: -154.070807 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -400.468832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.468832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.468832 (E_RNA) where: Base-Base interactions energy: -268.489 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.162 local terms energy: -131.818186 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -405.284960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.284960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.284960 (E_RNA) where: Base-Base interactions energy: -262.008 where: short stacking energy: -114.758 Base-Backbone interact. energy: -1.204 local terms energy: -142.072879 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -410.158382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.158382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.158382 (E_RNA) where: Base-Base interactions energy: -282.357 where: short stacking energy: -116.702 Base-Backbone interact. energy: -1.573 local terms energy: -126.228587 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -595.356885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356885 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -173.085 Base-Backbone interact. energy: 0.045 local terms energy: -172.563891 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.948 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -598.648758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648758 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.330 local terms energy: -181.263741 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -46.871 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: 247 Temperature: 1.000000 Total energy: -581.461069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461069 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.951 local terms energy: -178.401350 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -570.802747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802747 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.223 local terms energy: -164.164222 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -567.714919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.714919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714919 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.047 local terms energy: -164.136913 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -553.094337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.094337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.094337 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.085 local terms energy: -154.641226 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -46.366 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -532.874354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.874354 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.107 local terms energy: -167.627329 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -29.011 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -428.624399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.624399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.624399 (E_RNA) where: Base-Base interactions energy: -286.972 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.553 local terms energy: -141.100351 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -33.750 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -398.341706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.341706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341706 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -117.974 Base-Backbone interact. energy: 0.095 local terms energy: -135.462207 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -390.985913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985913 (E_RNA) where: Base-Base interactions energy: -267.266 where: short stacking energy: -109.445 Base-Backbone interact. energy: 1.298 local terms energy: -125.017484 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -610.736191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.736191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.736191 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -179.634 Base-Backbone interact. energy: -0.067 local terms energy: -189.195780 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -593.622198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.622198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622198 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -172.293 Base-Backbone interact. energy: -1.095 local terms energy: -177.105141 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -53.518 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -584.190900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190900 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.651 local terms energy: -174.010307 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -49.805 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -563.570831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570831 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.127 local terms energy: -176.553877 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.199 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -574.584019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.584019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584019 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.969 local terms energy: -168.272138 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -20.316 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -554.200400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200400 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.503 local terms energy: -161.553349 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -522.914747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.914747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.914747 (E_RNA) where: Base-Base interactions energy: -353.591 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.341 local terms energy: -168.982036 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -43.069 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -402.294976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.294976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.294976 (E_RNA) where: Base-Base interactions energy: -261.617 where: short stacking energy: -115.590 Base-Backbone interact. energy: 9.381 local terms energy: -150.058345 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -396.457536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.457536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.457536 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -119.207 Base-Backbone interact. energy: -1.337 local terms energy: -125.415344 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -390.767969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.767969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.767969 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.600 local terms energy: -129.404623 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -25.951 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.116530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.116530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116530 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.605 local terms energy: -182.395551 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -589.380396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.380396 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.050 local terms energy: -191.146021 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -26.221 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -575.611246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611246 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -166.051 Base-Backbone interact. energy: -1.421 local terms energy: -170.959707 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -579.115715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115715 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.228 local terms energy: -167.505337 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -569.027365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027365 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.160 local terms energy: -171.175162 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.977 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -555.839873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839873 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.324 local terms energy: -164.846782 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.288 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -523.630827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.630827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.630827 (E_RNA) where: Base-Base interactions energy: -360.695 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.337 local terms energy: -162.598118 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -419.311871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.311871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.311871 (E_RNA) where: Base-Base interactions energy: -289.937 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.666 local terms energy: -128.709455 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -26.801 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -414.637853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.637853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.637853 (E_RNA) where: Base-Base interactions energy: -275.736 where: short stacking energy: -122.492 Base-Backbone interact. energy: 0.613 local terms energy: -139.514268 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -392.365985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.365985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.365985 (E_RNA) where: Base-Base interactions energy: -261.640 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.507 local terms energy: -130.219798 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -24.353 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.378875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.378875 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -178.725 Base-Backbone interact. energy: -0.114 local terms energy: -174.879515 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -594.982376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.982376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982376 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -178.396 Base-Backbone interact. energy: 0.043 local terms energy: -177.582824 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -21.556 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: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -582.948124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948124 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.625 local terms energy: -172.462685 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -562.163874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.163874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.163874 (E_RNA) where: Base-Base interactions energy: -413.374 where: short stacking energy: -165.056 Base-Backbone interact. energy: 0.095 local terms energy: -148.884168 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -45.542 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: 250 Temperature: 1.100000 Total energy: -569.372318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372318 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.099 local terms energy: -165.286353 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -545.794497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.794497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.794497 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.277 local terms energy: -165.014350 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -537.404962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.404962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.404962 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.110 local terms energy: -167.790504 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.674 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -414.909671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.909671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.909671 (E_RNA) where: Base-Base interactions energy: -278.125 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.514 local terms energy: -136.271028 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -423.688375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.688375 (E_RNA) where: Base-Base interactions energy: -278.133 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.369 local terms energy: -145.186277 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -28.606 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: 250 Temperature: 1.350000 Total energy: -398.829304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.829304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.829304 (E_RNA) where: Base-Base interactions energy: -268.680 where: short stacking energy: -110.364 Base-Backbone interact. energy: -0.243 local terms energy: -129.905788 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -29.730 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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -615.365165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.365165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.365165 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -177.185 Base-Backbone interact. energy: -0.017 local terms energy: -183.418772 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -25.003 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: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -594.665987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665987 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.541 local terms energy: -172.917915 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -582.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929241 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.218 local terms energy: -179.620256 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -23.559 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: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -591.410168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410168 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -174.482 Base-Backbone interact. energy: -0.248 local terms energy: -179.561433 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -51.896 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -566.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977899 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -167.575 Base-Backbone interact. energy: -1.039 local terms energy: -168.450909 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.642 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -560.471763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471763 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.457 local terms energy: -160.978004 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.883 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -535.625885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.625885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625885 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -141.265 Base-Backbone interact. energy: -1.125 local terms energy: -170.729307 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -445.238255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.238255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.238255 (E_RNA) where: Base-Base interactions energy: -287.924 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.104 local terms energy: -157.210298 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -391.907459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.907459 (E_RNA) where: Base-Base interactions energy: -261.501 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.193 local terms energy: -130.212555 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -403.098033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.098033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.098033 (E_RNA) where: Base-Base interactions energy: -262.498 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.136 local terms energy: -140.464176 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -610.738293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.738293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.738293 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -168.993 Base-Backbone interact. energy: -1.210 local terms energy: -196.294554 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -57.045 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692156 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.007 local terms energy: -174.460032 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -584.953805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953805 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.581 local terms energy: -171.496080 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -48.980 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -571.823504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823504 (E_RNA) where: Base-Base interactions energy: -407.266 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.033 local terms energy: -164.524797 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -565.468250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468250 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.495 local terms energy: -160.059208 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -48.700 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -561.826657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.826657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.826657 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -170.891 Base-Backbone interact. energy: 4.589 local terms energy: -165.470246 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -551.703361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.703361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703361 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.157 local terms energy: -153.098259 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -53.380 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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -429.383299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.383299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.383299 (E_RNA) where: Base-Base interactions energy: -274.007 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.451 local terms energy: -154.925598 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -411.863135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.863135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.863135 (E_RNA) where: Base-Base interactions energy: -273.094 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.603 local terms energy: -138.166598 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -403.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.751091 (E_RNA) where: Base-Base interactions energy: -273.789 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.711 local terms energy: -129.250906 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -623.295630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.295630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.295630 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.165 local terms energy: -184.242912 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -24.291 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -601.630439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.630439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630439 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.334 local terms energy: -173.814341 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -590.621416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621416 (E_RNA) where: Base-Base interactions energy: -420.743 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.377 local terms energy: -169.500977 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -592.953869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953869 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -179.250 Base-Backbone interact. energy: -0.007 local terms energy: -169.298213 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -563.972996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972996 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.178 local terms energy: -172.007464 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -48.161 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -559.435551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435551 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.216 local terms energy: -166.252329 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -557.790197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790197 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.040 local terms energy: -167.874149 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -385.105487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.105487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.105487 (E_RNA) where: Base-Base interactions energy: -261.341 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.230 local terms energy: -123.534114 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -398.475117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.475117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.475117 (E_RNA) where: Base-Base interactions energy: -268.893 where: short stacking energy: -121.402 Base-Backbone interact. energy: 0.361 local terms energy: -129.942345 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -403.138195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.138195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.138195 (E_RNA) where: Base-Base interactions energy: -272.779 where: short stacking energy: -111.414 Base-Backbone interact. energy: -0.163 local terms energy: -130.196139 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -31.030 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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -614.573250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.573250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.573250 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.378 local terms energy: -185.486276 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -588.874821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.874821 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -166.606 Base-Backbone interact. energy: 0.514 local terms energy: -178.886614 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -52.108 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: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -585.777637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777637 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.067 local terms energy: -176.329101 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.972 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: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -565.460254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.460254 (E_RNA) where: Base-Base interactions energy: -410.782 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.822 local terms energy: -153.855548 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -554.178764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.178764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.178764 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.647 local terms energy: -171.296510 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -541.997418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997418 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.254 local terms energy: -151.927540 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -536.254867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.254867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254867 (E_RNA) where: Base-Base interactions energy: -368.476 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.669 local terms energy: -167.109981 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -378.779156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.779156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.779156 (E_RNA) where: Base-Base interactions energy: -254.071 where: short stacking energy: -119.910 Base-Backbone interact. energy: -0.176 local terms energy: -124.532293 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -407.128226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.128226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.128226 (E_RNA) where: Base-Base interactions energy: -263.167 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.802 local terms energy: -143.159022 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -26.422 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -378.151563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.151563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.151563 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -114.946 Base-Backbone interact. energy: -0.593 local terms energy: -119.821787 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -19.854 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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.730595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.730595 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.173 local terms energy: -177.924399 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -595.536918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.536918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536918 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -178.472 Base-Backbone interact. energy: -0.176 local terms energy: -176.746584 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.945 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -580.552111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552111 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.722 local terms energy: -180.230886 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.417 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -565.910214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910214 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -164.008 Base-Backbone interact. energy: 2.629 local terms energy: -159.517688 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -560.341568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341568 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -162.251 Base-Backbone interact. energy: 3.802 local terms energy: -158.696591 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -551.061816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.061816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.061816 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.287 local terms energy: -165.227961 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -549.341958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341958 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.729 local terms energy: -159.980154 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -426.402039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.402039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.402039 (E_RNA) where: Base-Base interactions energy: -290.490 where: short stacking energy: -131.094 Base-Backbone interact. energy: -0.357 local terms energy: -135.554990 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -395.754712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.754712 (E_RNA) where: Base-Base interactions energy: -280.471 where: short stacking energy: -118.165 Base-Backbone interact. energy: -1.120 local terms energy: -114.162906 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -382.330661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.330661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.330661 (E_RNA) where: Base-Base interactions energy: -254.144 where: short stacking energy: -104.736 Base-Backbone interact. energy: 1.629 local terms energy: -129.815657 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -24.931 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -593.643547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643547 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.073 local terms energy: -174.381436 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -30.739 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.259226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259226 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.508 local terms energy: -171.905530 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -22.172 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: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -579.053218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053218 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.708 local terms energy: -178.935193 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -46.532 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: 256 Temperature: 1.050000 Total energy: -586.472866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.472866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.472866 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.323 local terms energy: -168.357656 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -56.018 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -566.920201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920201 (E_RNA) where: Base-Base interactions energy: -398.657 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.869 local terms energy: -167.393771 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -549.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797633 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.007 local terms energy: -160.967418 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.790 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: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -545.272205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.272205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.272205 (E_RNA) where: Base-Base interactions energy: -397.865 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.006 local terms energy: -147.400387 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -419.916054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.916054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.916054 (E_RNA) where: Base-Base interactions energy: -277.879 where: short stacking energy: -124.182 Base-Backbone interact. energy: -1.258 local terms energy: -140.778820 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -29.926 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: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -395.759940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.759940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.759940 (E_RNA) where: Base-Base interactions energy: -286.425 where: short stacking energy: -122.751 Base-Backbone interact. energy: 1.621 local terms energy: -110.955336 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -406.386966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.386966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.386966 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -105.457 Base-Backbone interact. energy: 1.488 local terms energy: -142.515675 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.052 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: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -608.599056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599056 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.018 local terms energy: -178.101307 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -590.254751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.254751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254751 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -176.594 Base-Backbone interact. energy: -1.368 local terms energy: -167.606828 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -589.617765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.617765 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -178.613 Base-Backbone interact. energy: 0.384 local terms energy: -167.856192 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -580.747446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747446 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -162.725 Base-Backbone interact. energy: 0.064 local terms energy: -178.878317 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -24.932 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -572.310795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.310795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310795 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -162.127 Base-Backbone interact. energy: 0.855 local terms energy: -176.215224 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -546.436265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436265 (E_RNA) where: Base-Base interactions energy: -391.696 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.451 local terms energy: -154.289563 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -45.240 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: 257 Temperature: 1.200000 Total energy: -548.945209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.945209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.945209 (E_RNA) where: Base-Base interactions energy: -384.515 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.506 local terms energy: -163.923309 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.338 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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -433.778694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.778694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.778694 (E_RNA) where: Base-Base interactions energy: -283.832 where: short stacking energy: -127.464 Base-Backbone interact. energy: -0.251 local terms energy: -149.695979 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -34.542 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -392.295221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.295221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.295221 (E_RNA) where: Base-Base interactions energy: -255.190 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.561 local terms energy: -136.544466 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -410.646990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.646990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.646990 (E_RNA) where: Base-Base interactions energy: -278.609 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.382 local terms energy: -131.656292 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -600.590937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.590937 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -178.686 Base-Backbone interact. energy: -0.116 local terms energy: -167.585802 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.781 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: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -590.736212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736212 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.345 local terms energy: -171.459287 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -592.179311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.179311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179311 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.021 local terms energy: -183.605664 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -51.618 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -581.070625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.070625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070625 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.751 local terms energy: -173.965437 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -560.639044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.639044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.639044 (E_RNA) where: Base-Base interactions energy: -390.145 where: short stacking energy: -162.449 Base-Backbone interact. energy: -1.231 local terms energy: -169.263263 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -53.223 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -548.927543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.927543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927543 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.227 local terms energy: -164.986024 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.049 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: 258 Temperature: 1.200000 Total energy: -548.773606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.773606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773606 (E_RNA) where: Base-Base interactions energy: -383.524 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.052 local terms energy: -165.197393 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -426.118436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.118436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.118436 (E_RNA) where: Base-Base interactions energy: -287.173 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.760 local terms energy: -138.185635 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -405.518912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.518912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.518912 (E_RNA) where: Base-Base interactions energy: -272.756 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.382 local terms energy: -132.380903 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -27.278 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -390.793850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.793850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.793850 (E_RNA) where: Base-Base interactions energy: -256.934 where: short stacking energy: -107.450 Base-Backbone interact. energy: 2.546 local terms energy: -136.405659 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.929022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929022 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -181.487 Base-Backbone interact. energy: -0.150 local terms energy: -178.796279 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -26.995 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -598.226521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.226521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226521 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -175.115 Base-Backbone interact. energy: 0.586 local terms energy: -188.172438 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -588.410026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410026 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -170.383 Base-Backbone interact. energy: 1.169 local terms energy: -178.372995 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -569.582030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582030 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -162.793 Base-Backbone interact. energy: 4.924 local terms energy: -172.549241 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -570.628514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.628514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.628514 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.476 local terms energy: -155.185233 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.380 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: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -564.725823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.725823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725823 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.678 local terms energy: -169.278610 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -526.240594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.240594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.240594 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.413 local terms energy: -163.176290 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -427.996488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.996488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.996488 (E_RNA) where: Base-Base interactions energy: -288.602 where: short stacking energy: -137.310 Base-Backbone interact. energy: -0.534 local terms energy: -138.860349 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -423.035802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.035802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.035802 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -116.579 Base-Backbone interact. energy: 0.081 local terms energy: -142.538746 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -32.257 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: 259 Temperature: 1.350000 Total energy: -400.175801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.175801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.175801 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.394 local terms energy: -133.896636 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -597.029868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029868 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -178.661 Base-Backbone interact. energy: 0.741 local terms energy: -171.619697 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -590.604021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604021 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.026 local terms energy: -177.613137 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -572.255387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.255387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255387 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.329 local terms energy: -177.751536 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -43.546 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -579.311412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311412 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -168.036 Base-Backbone interact. energy: 2.037 local terms energy: -170.426937 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -46.747 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -578.955286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955286 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -166.227 Base-Backbone interact. energy: 0.662 local terms energy: -180.170904 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -565.549861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.549861 (E_RNA) where: Base-Base interactions energy: -393.709 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.107 local terms energy: -171.733725 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -44.413 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: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -541.326412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.326412 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.790 local terms energy: -161.590587 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -432.085227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.085227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.085227 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.428 local terms energy: -142.544923 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -32.486 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -418.810284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.810284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.810284 (E_RNA) where: Base-Base interactions energy: -276.281 where: short stacking energy: -116.505 Base-Backbone interact. energy: -2.166 local terms energy: -140.364221 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -399.953797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.953797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.953797 (E_RNA) where: Base-Base interactions energy: -267.205 where: short stacking energy: -118.940 Base-Backbone interact. energy: -2.068 local terms energy: -130.680618 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.850865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.850865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.850865 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.078 local terms energy: -183.837632 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -595.743966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743966 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.422 local terms energy: -179.031593 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -48.795 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -573.527767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.527767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527767 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.021 local terms energy: -170.407876 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -582.490605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.490605 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -172.998 Base-Backbone interact. energy: 0.688 local terms energy: -167.413585 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.235 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -577.237748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237748 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.225 local terms energy: -171.021612 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -552.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383846 (E_RNA) where: Base-Base interactions energy: -384.622 where: short stacking energy: -154.348 Base-Backbone interact. energy: 0.642 local terms energy: -168.403812 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -53.906 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -551.822719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.822719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.822719 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.514 local terms energy: -174.664624 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -19.706 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -428.923400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.923400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.923400 (E_RNA) where: Base-Base interactions energy: -284.425 where: short stacking energy: -119.872 Base-Backbone interact. energy: -2.077 local terms energy: -142.420717 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -401.632582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.632582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.632582 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.047 local terms energy: -137.634668 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -401.370736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.370736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.370736 (E_RNA) where: Base-Base interactions energy: -271.397 where: short stacking energy: -112.293 Base-Backbone interact. energy: 1.620 local terms energy: -131.594219 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -610.772955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.772955 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -175.836 Base-Backbone interact. energy: -0.314 local terms energy: -185.249613 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -49.763 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.800438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.800438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.800438 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -171.487 Base-Backbone interact. energy: 1.019 local terms energy: -179.407857 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -587.039469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.039469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039469 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -176.066 Base-Backbone interact. energy: -0.295 local terms energy: -168.135230 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -568.882991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882991 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.030 local terms energy: -174.044081 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -554.942127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942127 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.276 local terms energy: -166.291677 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -556.116682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.116682 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.206 local terms energy: -162.075137 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -552.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759898 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.962 local terms energy: -162.248841 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.195 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -427.991614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.991614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.991614 (E_RNA) where: Base-Base interactions energy: -287.329 where: short stacking energy: -124.174 Base-Backbone interact. energy: 0.726 local terms energy: -141.388602 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -424.123574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.123574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.123574 (E_RNA) where: Base-Base interactions energy: -282.212 where: short stacking energy: -110.895 Base-Backbone interact. energy: -0.533 local terms energy: -141.378948 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -422.873478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.873478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.873478 (E_RNA) where: Base-Base interactions energy: -271.177 where: short stacking energy: -116.884 Base-Backbone interact. energy: -1.020 local terms energy: -150.676527 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.441841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441841 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.936 local terms energy: -190.382565 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -24.108 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -591.441649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441649 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.582 local terms energy: -172.072084 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.930 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: 263 Temperature: 1.000000 Total energy: -573.170008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170008 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.030 local terms energy: -174.602182 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -48.839 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: 263 Temperature: 1.050000 Total energy: -568.769922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769922 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.127 local terms energy: -163.850994 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -556.981871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981871 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.293 local terms energy: -168.580108 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.096 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -546.585555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.585555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.585555 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.086 local terms energy: -165.552365 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -545.881955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.881955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.881955 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -155.300 Base-Backbone interact. energy: -1.495 local terms energy: -160.624435 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -46.260 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -443.377048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.377048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.377048 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.498 local terms energy: -148.710716 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.106 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -406.184364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.184364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.184364 (E_RNA) where: Base-Base interactions energy: -261.481 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.378 local terms energy: -144.325893 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -407.344340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.344340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.344340 (E_RNA) where: Base-Base interactions energy: -281.731 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.340 local terms energy: -125.273107 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -29.223 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -598.104599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104599 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -167.149 Base-Backbone interact. energy: -1.209 local terms energy: -183.662003 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474638 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.338 local terms energy: -176.478045 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -48.286 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: 264 Temperature: 1.000000 Total energy: -594.693236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693236 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -160.480 Base-Backbone interact. energy: 0.278 local terms energy: -180.836770 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.200 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -572.098163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.098163 (E_RNA) where: Base-Base interactions energy: -410.799 where: short stacking energy: -170.072 Base-Backbone interact. energy: 0.028 local terms energy: -161.327812 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -565.614151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.614151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.614151 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.280 local terms energy: -157.808096 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -47.400 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -570.981332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981332 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -181.366 Base-Backbone interact. energy: -0.119 local terms energy: -162.620701 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.891 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: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -554.327917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327917 (E_RNA) where: Base-Base interactions energy: -396.644 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.353 local terms energy: -157.331121 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -23.399 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -429.881738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.881738 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -119.101 Base-Backbone interact. energy: -1.319 local terms energy: -134.306649 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -391.540018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.540018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.540018 (E_RNA) where: Base-Base interactions energy: -265.578 where: short stacking energy: -106.884 Base-Backbone interact. energy: -0.875 local terms energy: -125.087920 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -399.458524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.458524 (E_RNA) where: Base-Base interactions energy: -262.779 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.451 local terms energy: -136.228592 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -613.668666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.668666 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -178.881 Base-Backbone interact. energy: -1.502 local terms energy: -190.710562 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -596.506304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.506304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.506304 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.568 local terms energy: -170.776775 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.537 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -580.848968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.848968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848968 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.151 local terms energy: -170.381701 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -577.348966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348966 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.335 local terms energy: -162.589896 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -566.210937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210937 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -164.932 Base-Backbone interact. energy: 0.166 local terms energy: -166.809731 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -556.096140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.096140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096140 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.220 local terms energy: -151.926763 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -49.406 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -538.221425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.221425 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -158.873 Base-Backbone interact. energy: -1.005 local terms energy: -164.037437 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.307 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: 265 Temperature: 1.250000 Total energy: -429.783885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.783885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.783885 (E_RNA) where: Base-Base interactions energy: -298.002 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.364 local terms energy: -131.418022 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -396.060622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.060622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.060622 (E_RNA) where: Base-Base interactions energy: -272.310 where: short stacking energy: -113.064 Base-Backbone interact. energy: 1.994 local terms energy: -125.744843 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -376.543007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.543007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.543007 (E_RNA) where: Base-Base interactions energy: -232.254 where: short stacking energy: -92.153 Base-Backbone interact. energy: -1.216 local terms energy: -143.073652 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -611.911483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911483 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -180.025 Base-Backbone interact. energy: -0.355 local terms energy: -181.969925 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.218816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218816 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -180.104 Base-Backbone interact. energy: -0.896 local terms energy: -183.651952 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -51.177 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: 266 Temperature: 1.000000 Total energy: -592.097887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.097887 (E_RNA) where: Base-Base interactions energy: -413.703 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.868 local terms energy: -177.526134 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.834 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -573.141615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141615 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.037 local terms energy: -163.794970 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -570.053701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053701 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.407 local terms energy: -176.479194 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.094 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -560.834108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.834108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.834108 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.271 local terms energy: -169.087696 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -542.783413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.783413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.783413 (E_RNA) where: Base-Base interactions energy: -373.559 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.201 local terms energy: -169.022927 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -418.986309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.986309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.986309 (E_RNA) where: Base-Base interactions energy: -270.901 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.239 local terms energy: -147.846052 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -404.697994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.697994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.697994 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -123.948 Base-Backbone interact. energy: -1.122 local terms energy: -139.094551 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -31.898 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -398.907648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.907648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.907648 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.046 local terms energy: -134.314985 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -616.546846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.546846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.546846 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.476 local terms energy: -181.185309 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -51.094 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -615.106799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.106799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.106799 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.139 local terms energy: -181.090096 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -592.626927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626927 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.081 local terms energy: -178.034713 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -567.304123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304123 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -168.245 Base-Backbone interact. energy: 0.250 local terms energy: -163.720851 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -44.370 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -572.504989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504989 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.061 local terms energy: -165.548811 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -47.555 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -556.314171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.314171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.314171 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.921 local terms energy: -171.062379 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -23.979 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -536.479662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.479662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479662 (E_RNA) where: Base-Base interactions energy: -369.586 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.167 local terms energy: -166.726760 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -425.043054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.043054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.043054 (E_RNA) where: Base-Base interactions energy: -292.364 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.201 local terms energy: -132.478407 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -17.172 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -379.486780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.486780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.486780 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -116.687 Base-Backbone interact. energy: 1.680 local terms energy: -122.939314 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -22.120 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: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -398.532069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.532069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.532069 (E_RNA) where: Base-Base interactions energy: -270.108 where: short stacking energy: -111.435 Base-Backbone interact. energy: -0.657 local terms energy: -127.767668 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.484371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.484371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484371 (E_RNA) where: Base-Base interactions energy: -413.101 where: short stacking energy: -163.681 Base-Backbone interact. energy: 0.952 local terms energy: -196.335000 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -29.514 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: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -600.886071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886071 (E_RNA) where: Base-Base interactions energy: -423.314 where: short stacking energy: -181.002 Base-Backbone interact. energy: 0.083 local terms energy: -177.654777 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -585.649318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.649318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649318 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.131 local terms energy: -171.796131 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -47.818 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: 268 Temperature: 1.050000 Total energy: -563.835345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.835345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835345 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -163.692 Base-Backbone interact. energy: -1.160 local terms energy: -161.721320 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -562.212070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212070 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.732 local terms energy: -164.179731 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -47.239 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -550.538536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538536 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.469 local terms energy: -169.142699 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -537.509492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.509492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509492 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -150.596 Base-Backbone interact. energy: -2.026 local terms energy: -158.798753 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -423.422101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.422101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.422101 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.439 local terms energy: -129.799952 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -421.898444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.898444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.898444 (E_RNA) where: Base-Base interactions energy: -276.644 where: short stacking energy: -124.906 Base-Backbone interact. energy: -0.016 local terms energy: -145.239127 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -376.615684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.615684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.615684 (E_RNA) where: Base-Base interactions energy: -254.633 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.562 local terms energy: -121.420703 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -30.098 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: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.504559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.504559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.504559 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.206 local terms energy: -186.172496 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -601.734684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.734684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734684 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.946 local terms energy: -189.387767 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -53.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -587.149222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.149222 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -179.949 Base-Backbone interact. energy: -0.272 local terms energy: -169.777031 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -584.179037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179037 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.633 local terms energy: -179.605107 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -573.562021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.562021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562021 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.643 local terms energy: -166.005879 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -558.458343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458343 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.114 local terms energy: -165.030797 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -27.249 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -529.357231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.357231 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -161.039 Base-Backbone interact. energy: -1.562 local terms energy: -150.706490 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -45.326 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -413.055192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.055192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.055192 (E_RNA) where: Base-Base interactions energy: -293.337 where: short stacking energy: -118.056 Base-Backbone interact. energy: 0.553 local terms energy: -120.271244 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -418.787461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.787461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.787461 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.498 local terms energy: -146.895063 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -370.847460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.847460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.847460 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -107.670 Base-Backbone interact. energy: -0.824 local terms energy: -117.488913 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -606.818289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.818289 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.039 local terms energy: -179.744163 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -595.637887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637887 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -176.339 Base-Backbone interact. energy: -0.359 local terms energy: -175.185124 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -54.500 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -594.402700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402700 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.557 local terms energy: -177.609983 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -54.056 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -576.138467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138467 (E_RNA) where: Base-Base interactions energy: -404.382 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.290 local terms energy: -171.466681 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -572.959018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959018 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.522 local terms energy: -165.353506 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -561.034885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034885 (E_RNA) where: Base-Base interactions energy: -387.589 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.028 local terms energy: -173.417924 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -49.998 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -528.313582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.313582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.313582 (E_RNA) where: Base-Base interactions energy: -385.191 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.128 local terms energy: -142.993795 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -423.597833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.597833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.597833 (E_RNA) where: Base-Base interactions energy: -290.069 where: short stacking energy: -131.100 Base-Backbone interact. energy: 1.406 local terms energy: -134.935225 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -394.759214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.759214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759214 (E_RNA) where: Base-Base interactions energy: -266.613 where: short stacking energy: -109.741 Base-Backbone interact. energy: -0.335 local terms energy: -127.812077 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -23.235 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -388.879282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.879282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.879282 (E_RNA) where: Base-Base interactions energy: -249.185 where: short stacking energy: -107.292 Base-Backbone interact. energy: -1.116 local terms energy: -138.578694 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -22.274 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -612.001932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.001932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.001932 (E_RNA) where: Base-Base interactions energy: -429.063 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.592 local terms energy: -182.347153 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -605.055235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055235 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.756 local terms energy: -190.879467 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -52.447 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: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -589.483659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483659 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -166.121 Base-Backbone interact. energy: 0.582 local terms energy: -189.621840 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -56.120 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -576.731312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.731312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.731312 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.306 local terms energy: -161.415920 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -575.382490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.382490 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.127 local terms energy: -176.012103 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -545.271663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.271663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.271663 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.850 local terms energy: -159.807835 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.253 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -547.740315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740315 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.593 local terms energy: -158.980227 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -44.883 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: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -414.146656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.146656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.146656 (E_RNA) where: Base-Base interactions energy: -278.928 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.170 local terms energy: -135.048094 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -27.038 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: 271 Temperature: 1.300000 Total energy: -411.827041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.827041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.827041 (E_RNA) where: Base-Base interactions energy: -281.895 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.179 local terms energy: -129.753282 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -381.275981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275981 (E_RNA) where: Base-Base interactions energy: -258.106 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.489 local terms energy: -122.680093 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -31.448 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -621.359928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.359928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.359928 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -179.569 Base-Backbone interact. energy: -1.409 local terms energy: -188.449985 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -589.619132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.619132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619132 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -171.049 Base-Backbone interact. energy: 0.280 local terms energy: -178.424056 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.878 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -584.898996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.898996 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.092 local terms energy: -164.910330 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -568.665563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.665563 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.041 local terms energy: -177.563240 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -546.638327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.638327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.638327 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.010 local terms energy: -171.407221 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -546.637449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637449 (E_RNA) where: Base-Base interactions energy: -384.061 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.385 local terms energy: -162.190633 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -548.539827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539827 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -151.831 Base-Backbone interact. energy: 0.434 local terms energy: -166.224993 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -431.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.724226 (E_RNA) where: Base-Base interactions energy: -287.051 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.122 local terms energy: -144.551070 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -419.879005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.879005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.879005 (E_RNA) where: Base-Base interactions energy: -288.818 where: short stacking energy: -129.155 Base-Backbone interact. energy: -0.269 local terms energy: -130.791416 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -387.351890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.351890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.351890 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.743 local terms energy: -142.806270 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -623.436599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.436599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.436599 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.366 local terms energy: -192.193552 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -57.988 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: 273 Temperature: 0.950000 Total energy: -609.074683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.074683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074683 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -178.646 Base-Backbone interact. energy: -0.161 local terms energy: -178.211324 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -56.482 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -580.825779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825779 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.126 local terms energy: -182.058271 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -562.540639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540639 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.639 local terms energy: -174.628020 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -548.122688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122688 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.442 local terms energy: -166.130234 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -51.445 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -540.020399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.020399 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.333 local terms energy: -165.147249 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -551.432193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432193 (E_RNA) where: Base-Base interactions energy: -383.542 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.780 local terms energy: -167.110505 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -443.160980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.160980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.160980 (E_RNA) where: Base-Base interactions energy: -307.178 where: short stacking energy: -136.960 Base-Backbone interact. energy: 0.675 local terms energy: -136.658046 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -16.441 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -399.689254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.689254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.689254 (E_RNA) where: Base-Base interactions energy: -259.484 where: short stacking energy: -113.503 Base-Backbone interact. energy: 1.330 local terms energy: -141.534621 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -406.113999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.113999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.113999 (E_RNA) where: Base-Base interactions energy: -280.364 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.745 local terms energy: -125.004649 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -617.635654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.635654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.635654 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -182.079 Base-Backbone interact. energy: -0.065 local terms energy: -193.092507 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -624.670276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.670276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.670276 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -190.002 Base-Backbone interact. energy: -1.446 local terms energy: -175.689598 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -53.195 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -581.470100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470100 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.013 local terms energy: -183.884304 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -54.269 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -581.955813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955813 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.250 local terms energy: -175.300551 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -559.296391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296391 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -160.248 Base-Backbone interact. energy: -1.002 local terms energy: -170.186517 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -542.207831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.207831 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.031 local terms energy: -161.700268 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -533.866957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.866957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.866957 (E_RNA) where: Base-Base interactions energy: -369.947 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.591 local terms energy: -163.328835 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -44.642 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -430.082232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.082232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.082232 (E_RNA) where: Base-Base interactions energy: -293.055 where: short stacking energy: -129.264 Base-Backbone interact. energy: 1.110 local terms energy: -138.137587 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -411.516581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.516581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.516581 (E_RNA) where: Base-Base interactions energy: -278.968 where: short stacking energy: -112.542 Base-Backbone interact. energy: -0.324 local terms energy: -132.224773 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -375.189525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.189525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.189525 (E_RNA) where: Base-Base interactions energy: -253.787 where: short stacking energy: -112.510 Base-Backbone interact. energy: 0.766 local terms energy: -122.168578 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -21.307 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: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -611.299312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.299312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.299312 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -177.327 Base-Backbone interact. energy: -0.006 local terms energy: -183.290730 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -609.513443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.513443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.513443 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.120 local terms energy: -183.859032 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -50.071 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: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -567.829458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829458 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.102 local terms energy: -159.037724 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -48.295 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: 275 Temperature: 1.050000 Total energy: -573.950465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950465 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.579 local terms energy: -167.393675 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.610 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -560.076220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076220 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.158 local terms energy: -171.063819 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -550.650406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650406 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -163.180 Base-Backbone interact. energy: -1.168 local terms energy: -160.619459 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -546.517664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517664 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.306 local terms energy: -161.812006 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -416.250895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.250895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.250895 (E_RNA) where: Base-Base interactions energy: -279.342 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.113 local terms energy: -136.795901 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -23.932 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: 275 Temperature: 1.300000 Total energy: -408.325399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.325399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.325399 (E_RNA) where: Base-Base interactions energy: -286.159 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.110 local terms energy: -122.056426 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -391.124543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.124543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.124543 (E_RNA) where: Base-Base interactions energy: -277.188 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.530 local terms energy: -113.405954 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -599.454857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.454857 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -181.973 Base-Backbone interact. energy: -0.145 local terms energy: -186.061415 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.674 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -594.275641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275641 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.568 local terms energy: -189.669505 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -579.889892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889892 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.670 local terms energy: -176.669947 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -47.654 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -582.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048426 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -168.666 Base-Backbone interact. energy: 0.699 local terms energy: -167.205798 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -570.633245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.633245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.633245 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.193 local terms energy: -165.432448 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -558.997071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997071 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.390 local terms energy: -160.465480 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.372 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -554.084163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084163 (E_RNA) where: Base-Base interactions energy: -386.433 where: short stacking energy: -157.135 Base-Backbone interact. energy: 1.223 local terms energy: -168.874016 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -47.271 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -437.250563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.250563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.250563 (E_RNA) where: Base-Base interactions energy: -301.569 where: short stacking energy: -124.195 Base-Backbone interact. energy: 0.403 local terms energy: -136.084756 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -415.275525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.275525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.275525 (E_RNA) where: Base-Base interactions energy: -274.707 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.835 local terms energy: -139.733966 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -405.384160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.384160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.384160 (E_RNA) where: Base-Base interactions energy: -274.158 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.658 local terms energy: -130.567649 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -604.677694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.677694 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -176.376 Base-Backbone interact. energy: 1.614 local terms energy: -179.259586 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -595.155116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.155116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.155116 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -179.929 Base-Backbone interact. energy: -0.633 local terms energy: -186.995014 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -55.923 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -574.077181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.077181 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.144 local terms energy: -171.758540 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -46.990 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -573.084548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.084548 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -166.425 Base-Backbone interact. energy: -1.073 local terms energy: -170.071332 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -569.967538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967538 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.031 local terms energy: -161.624235 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -547.734624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.734624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734624 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.011 local terms energy: -161.158934 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -552.196912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196912 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.470 local terms energy: -160.079065 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -408.831028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.831028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.831028 (E_RNA) where: Base-Base interactions energy: -268.477 where: short stacking energy: -116.384 Base-Backbone interact. energy: 0.205 local terms energy: -140.558467 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -425.709729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.709729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.709729 (E_RNA) where: Base-Base interactions energy: -306.696 where: short stacking energy: -116.653 Base-Backbone interact. energy: -0.130 local terms energy: -118.884116 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -386.804671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.804671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.804671 (E_RNA) where: Base-Base interactions energy: -262.913 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.719 local terms energy: -123.172938 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -604.727210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.727210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727210 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -184.401 Base-Backbone interact. energy: -0.581 local terms energy: -186.534098 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -598.870008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.870008 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.530 local terms energy: -178.864120 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.369 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: 278 Temperature: 1.000000 Total energy: -588.186565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.186565 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -183.877 Base-Backbone interact. energy: -0.596 local terms energy: -180.579513 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -576.697597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697597 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.798 local terms energy: -170.243982 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -21.674 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -567.528814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.528814 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.747 local terms energy: -181.832539 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -51.277 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -558.573527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.573527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.573527 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.101 local terms energy: -158.186268 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.506 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -537.463418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.463418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.463418 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -145.543 Base-Backbone interact. energy: -1.268 local terms energy: -158.121346 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -392.945234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.945234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.945234 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -116.060 Base-Backbone interact. energy: 0.852 local terms energy: -131.999182 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -405.954792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.954792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.954792 (E_RNA) where: Base-Base interactions energy: -276.408 where: short stacking energy: -117.838 Base-Backbone interact. energy: -1.478 local terms energy: -128.068430 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -31.838 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: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -400.975918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.975918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.975918 (E_RNA) where: Base-Base interactions energy: -278.310 where: short stacking energy: -117.777 Base-Backbone interact. energy: 0.026 local terms energy: -122.691856 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -21.255 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -616.084566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.084566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.084566 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -183.648 Base-Backbone interact. energy: -1.350 local terms energy: -182.893400 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -28.698 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -581.475898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475898 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.074 local terms energy: -185.187550 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -585.111486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111486 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.179 local terms energy: -179.168748 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -583.697919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697919 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -162.258 Base-Backbone interact. energy: -2.591 local terms energy: -184.225339 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -47.700 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: 279 Temperature: 1.100000 Total energy: -560.613661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.613661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613661 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.411 local terms energy: -163.174686 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -553.870144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870144 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -158.107 Base-Backbone interact. energy: 0.884 local terms energy: -152.733368 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -542.186818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.186818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186818 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.416 local terms energy: -148.105714 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -425.125193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.125193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.125193 (E_RNA) where: Base-Base interactions energy: -276.739 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.761 local terms energy: -147.625608 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -21.002 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -406.247419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.247419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.247419 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -119.898 Base-Backbone interact. energy: -1.217 local terms energy: -133.949476 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -33.595 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -415.895664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.895664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.895664 (E_RNA) where: Base-Base interactions energy: -282.670 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.520 local terms energy: -132.705362 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -616.668852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.668852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.668852 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -186.396 Base-Backbone interact. energy: -0.291 local terms energy: -189.233143 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -27.491 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -610.709694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.709694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.709694 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.312 local terms energy: -189.629018 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -581.450179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450179 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.500 local terms energy: -176.402265 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.890090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890090 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.680 local terms energy: -176.906944 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -551.524881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.524881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524881 (E_RNA) where: Base-Base interactions energy: -378.592 where: short stacking energy: -144.827 Base-Backbone interact. energy: -1.173 local terms energy: -171.760000 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -45.977 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -558.899371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899371 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.878 local terms energy: -156.411047 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -549.157331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157331 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.229 local terms energy: -159.880570 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -409.465377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.465377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.465377 (E_RNA) where: Base-Base interactions energy: -274.800 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.253 local terms energy: -134.412697 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -22.825 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: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -413.781991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.781991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.781991 (E_RNA) where: Base-Base interactions energy: -272.896 where: short stacking energy: -120.568 Base-Backbone interact. energy: -0.834 local terms energy: -140.052818 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -390.872898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.872898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.872898 (E_RNA) where: Base-Base interactions energy: -278.530 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.688 local terms energy: -111.654173 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -609.574924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.574924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.574924 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -181.669 Base-Backbone interact. energy: -0.479 local terms energy: -184.661164 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -619.555234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.555234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.555234 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -186.569 Base-Backbone interact. energy: -0.430 local terms energy: -196.159917 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -583.948004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.948004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948004 (E_RNA) where: Base-Base interactions energy: -406.015 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.607 local terms energy: -177.325839 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -54.578 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: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -574.363960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363960 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -166.906 Base-Backbone interact. energy: 2.635 local terms energy: -171.930061 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -572.744808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.744808 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.103 local terms energy: -178.736534 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -27.284 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -547.020211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.020211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.020211 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.260 local terms energy: -161.163025 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -539.155508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.155508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155508 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -155.839 Base-Backbone interact. energy: 0.305 local terms energy: -153.092533 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.209 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -428.297043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.297043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.297043 (E_RNA) where: Base-Base interactions energy: -279.796 where: short stacking energy: -118.966 Base-Backbone interact. energy: 0.469 local terms energy: -148.970584 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -30.881 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -421.152802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.152802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.152802 (E_RNA) where: Base-Base interactions energy: -284.996 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.489 local terms energy: -135.667822 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -34.641 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -404.158325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.158325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.158325 (E_RNA) where: Base-Base interactions energy: -284.697 where: short stacking energy: -129.552 Base-Backbone interact. energy: 2.777 local terms energy: -122.238494 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -608.165101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165101 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -181.177 Base-Backbone interact. energy: 1.232 local terms energy: -193.163869 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -54.102 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: 282 Temperature: 0.950000 Total energy: -602.236553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.236553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.236553 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -185.548 Base-Backbone interact. energy: -0.790 local terms energy: -184.115890 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -594.086810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086810 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.228 local terms energy: -177.314731 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -28.274 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -586.691309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691309 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.282 local terms energy: -178.824399 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -52.780 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -569.434036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434036 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.787 local terms energy: -162.769799 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -555.855109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.855109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855109 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -157.239 Base-Backbone interact. energy: 0.050 local terms energy: -173.626546 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -44.207 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -545.604118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604118 (E_RNA) where: Base-Base interactions energy: -390.701 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.356 local terms energy: -154.546616 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -473.342151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.342151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.342151 (E_RNA) where: Base-Base interactions energy: -331.474 where: short stacking energy: -129.893 Base-Backbone interact. energy: 1.572 local terms energy: -143.440159 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -406.235111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.235111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.235111 (E_RNA) where: Base-Base interactions energy: -272.005 where: short stacking energy: -123.883 Base-Backbone interact. energy: -1.235 local terms energy: -132.995031 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -389.737784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.737784 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.576 local terms energy: -126.725983 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -619.543864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.543864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.543864 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -191.569 Base-Backbone interact. energy: -0.272 local terms energy: -193.060905 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -609.789295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.789295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789295 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -183.606 Base-Backbone interact. energy: -0.001 local terms energy: -193.571678 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -586.002979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.002979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002979 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.638 local terms energy: -178.586736 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -581.422913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.422913 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.795 local terms energy: -170.904139 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -563.780318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780318 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.294 local terms energy: -169.919905 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -548.606585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606585 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.561 local terms energy: -154.722948 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -44.864 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: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -549.196585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.196585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196585 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.466 local terms energy: -158.468537 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.799 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: 283 Temperature: 1.250000 Total energy: -478.620282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.620282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.620282 (E_RNA) where: Base-Base interactions energy: -336.605 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.743 local terms energy: -141.272342 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -403.158367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.158367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.158367 (E_RNA) where: Base-Base interactions energy: -269.063 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.954 local terms energy: -133.141295 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -367.800690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.800690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.800690 (E_RNA) where: Base-Base interactions energy: -243.930 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.417 local terms energy: -123.453345 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -619.015568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.015568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.015568 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -187.376 Base-Backbone interact. energy: -0.709 local terms energy: -189.264903 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -56.256 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -608.612130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.612130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.612130 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -193.295 Base-Backbone interact. energy: -0.065 local terms energy: -185.185705 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -60.631 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.475519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475519 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.158 local terms energy: -188.883938 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -30.134 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: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -567.281386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.281386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.281386 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.580 local terms energy: -180.418260 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -559.731074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731074 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.696 local terms energy: -156.887194 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -43.354 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -555.456695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.456695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456695 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.310 local terms energy: -157.485265 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -549.249691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249691 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.513 local terms energy: -154.733990 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -425.571724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.571724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.571724 (E_RNA) where: Base-Base interactions energy: -280.871 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.078 local terms energy: -144.623139 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -414.513707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.513707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.513707 (E_RNA) where: Base-Base interactions energy: -263.049 where: short stacking energy: -116.605 Base-Backbone interact. energy: -0.479 local terms energy: -150.985767 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -394.983701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.983701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.983701 (E_RNA) where: Base-Base interactions energy: -266.391 where: short stacking energy: -114.530 Base-Backbone interact. energy: -0.259 local terms energy: -128.333114 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -23.710 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.118558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.118558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118558 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -190.976 Base-Backbone interact. energy: -0.005 local terms energy: -187.579848 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -29.632 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -599.291462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291462 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -190.091 Base-Backbone interact. energy: 0.495 local terms energy: -187.075176 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -593.251428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.251428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251428 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.515 local terms energy: -176.141584 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -571.976941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.976941 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.434 local terms energy: -166.693398 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -42.883 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -569.503272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503272 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.520 local terms energy: -162.653204 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -47.328 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -557.474504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474504 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.246 local terms energy: -170.672763 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.115 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -546.115359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115359 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.125 local terms energy: -165.354128 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -426.436388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.436388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.436388 (E_RNA) where: Base-Base interactions energy: -288.798 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.549 local terms energy: -137.089483 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -391.380316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.380316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.380316 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -103.868 Base-Backbone interact. energy: 1.442 local terms energy: -126.487222 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.792 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -407.598019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.598019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.598019 (E_RNA) where: Base-Base interactions energy: -275.313 where: short stacking energy: -123.165 Base-Backbone interact. energy: -0.630 local terms energy: -131.654521 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -614.593391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.593391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.593391 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -179.028 Base-Backbone interact. energy: -0.306 local terms energy: -185.311769 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -592.401407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401407 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -175.410 Base-Backbone interact. energy: -1.239 local terms energy: -183.884248 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -584.029659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.029659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.029659 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -181.380 Base-Backbone interact. energy: -1.556 local terms energy: -176.581414 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.493 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -561.563534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563534 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.756 local terms energy: -166.699471 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -579.397047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397047 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.756 local terms energy: -162.458144 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -546.361497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.361497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.361497 (E_RNA) where: Base-Base interactions energy: -393.066 where: short stacking energy: -159.606 Base-Backbone interact. energy: 5.521 local terms energy: -158.816292 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.299 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -551.957972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.957972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.957972 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.398 local terms energy: -159.737878 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -426.201435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.201435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.201435 (E_RNA) where: Base-Base interactions energy: -306.604 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.278 local terms energy: -119.319013 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -14.325 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -415.270841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.270841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.270841 (E_RNA) where: Base-Base interactions energy: -274.110 where: short stacking energy: -105.692 Base-Backbone interact. energy: -0.177 local terms energy: -140.984186 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -389.283508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.283508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.283508 (E_RNA) where: Base-Base interactions energy: -252.843 where: short stacking energy: -105.190 Base-Backbone interact. energy: 0.670 local terms energy: -137.110973 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -28.980 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: 287 Temperature: 0.900000 Total energy: -614.012439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.012439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.012439 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -192.214 Base-Backbone interact. energy: -0.130 local terms energy: -177.053158 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -597.081767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081767 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -185.385 Base-Backbone interact. energy: -0.290 local terms energy: -175.034642 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -24.929 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -598.273811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273811 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -186.793 Base-Backbone interact. energy: -0.763 local terms energy: -176.137476 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -56.393 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -578.801847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.801847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801847 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -168.111 Base-Backbone interact. energy: 0.015 local terms energy: -171.241526 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -553.276975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.276975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276975 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -154.650 Base-Backbone interact. energy: -1.336 local terms energy: -157.975073 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -43.998 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -538.799290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.799290 (E_RNA) where: Base-Base interactions energy: -391.553 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.298 local terms energy: -146.948415 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -544.072448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.072448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072448 (E_RNA) where: Base-Base interactions energy: -378.502 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.144 local terms energy: -165.426826 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -460.470411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.470411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.470411 (E_RNA) where: Base-Base interactions energy: -310.860 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.223 local terms energy: -149.386894 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -26.124 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -410.118072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.118072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118072 (E_RNA) where: Base-Base interactions energy: -279.274 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.272 local terms energy: -130.571725 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -389.603529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.603529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.603529 (E_RNA) where: Base-Base interactions energy: -250.600 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.279 local terms energy: -138.725307 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -602.390613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.390613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390613 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -180.118 Base-Backbone interact. energy: -0.599 local terms energy: -191.460972 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -54.859 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.969373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969373 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -177.046 Base-Backbone interact. energy: -1.181 local terms energy: -185.367727 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -584.705458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705458 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.323 local terms energy: -176.516514 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -572.262575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262575 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.230 local terms energy: -173.180620 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -22.051 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -572.588963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.588963 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -161.660 Base-Backbone interact. energy: 0.277 local terms energy: -173.399481 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -539.825149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.825149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825149 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.201 local terms energy: -174.360732 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.054 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: 288 Temperature: 1.200000 Total energy: -537.144168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.144168 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.082 local terms energy: -151.207898 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -439.657587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.657587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.657587 (E_RNA) where: Base-Base interactions energy: -303.103 where: short stacking energy: -137.040 Base-Backbone interact. energy: -1.113 local terms energy: -135.441277 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -38.456 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: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -387.479681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.479681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.479681 (E_RNA) where: Base-Base interactions energy: -265.608 where: short stacking energy: -110.328 Base-Backbone interact. energy: 1.071 local terms energy: -122.942822 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -25.061 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -409.302823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.302823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.302823 (E_RNA) where: Base-Base interactions energy: -270.856 where: short stacking energy: -124.000 Base-Backbone interact. energy: 0.178 local terms energy: -138.624144 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -32.159 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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -598.585692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585692 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -175.764 Base-Backbone interact. energy: -0.552 local terms energy: -177.629333 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -584.273391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273391 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.847 local terms energy: -176.709880 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.839 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -598.450603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.450603 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -180.770 Base-Backbone interact. energy: -0.394 local terms energy: -185.255419 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -589.283090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283090 (E_RNA) where: Base-Base interactions energy: -408.461 where: short stacking energy: -178.543 Base-Backbone interact. energy: -0.004 local terms energy: -180.817504 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -575.799432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799432 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.058 local terms energy: -174.720234 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -553.906084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906084 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.008 local terms energy: -156.468629 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -543.848215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.848215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.848215 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.171 local terms energy: -163.555194 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.131 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -409.562074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.562074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.562074 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -100.721 Base-Backbone interact. energy: 1.002 local terms energy: -144.316241 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -29.888 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: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -392.055147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.055147 (E_RNA) where: Base-Base interactions energy: -257.732 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.331 local terms energy: -133.992192 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -397.258360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.258360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.258360 (E_RNA) where: Base-Base interactions energy: -260.628 where: short stacking energy: -121.098 Base-Backbone interact. energy: -1.587 local terms energy: -135.043350 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -602.489002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489002 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -178.033 Base-Backbone interact. energy: 0.016 local terms energy: -176.424934 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.302159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302159 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -181.919 Base-Backbone interact. energy: 0.723 local terms energy: -167.780179 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -603.030080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.030080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030080 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -187.616 Base-Backbone interact. energy: -0.686 local terms energy: -176.831661 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -56.476 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -568.917622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917622 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -168.225 Base-Backbone interact. energy: 0.021 local terms energy: -173.394669 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -562.082428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.082428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.082428 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.094 local terms energy: -177.012544 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.468 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -549.909267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909267 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.214 local terms energy: -156.352610 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -542.269564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.269564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.269564 (E_RNA) where: Base-Base interactions energy: -372.639 where: short stacking energy: -164.619 Base-Backbone interact. energy: 1.428 local terms energy: -171.058698 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -405.818672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.818672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.818672 (E_RNA) where: Base-Base interactions energy: -259.677 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.408 local terms energy: -145.734013 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -415.188670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.188670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.188670 (E_RNA) where: Base-Base interactions energy: -270.828 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.204 local terms energy: -144.156817 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -391.330291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.330291 (E_RNA) where: Base-Base interactions energy: -257.216 where: short stacking energy: -111.194 Base-Backbone interact. energy: 0.833 local terms energy: -134.947300 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.147703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147703 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.123 local terms energy: -179.017199 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -52.730 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -595.020293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.020293 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -180.088 Base-Backbone interact. energy: -0.093 local terms energy: -182.318920 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -586.627840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627840 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.222 local terms energy: -180.580889 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -571.841069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.841069 (E_RNA) where: Base-Base interactions energy: -397.422 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.171 local terms energy: -174.247657 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -559.904026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.904026 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.371 local terms energy: -176.083534 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.148327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148327 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.283 local terms energy: -159.297600 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -557.686476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.686476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686476 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.203 local terms energy: -171.378736 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.590 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -402.698625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.698625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.698625 (E_RNA) where: Base-Base interactions energy: -285.428 where: short stacking energy: -116.163 Base-Backbone interact. energy: 1.424 local terms energy: -118.694743 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -395.496826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.496826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496826 (E_RNA) where: Base-Base interactions energy: -262.446 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.460 local terms energy: -132.591089 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -374.329723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.329723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.329723 (E_RNA) where: Base-Base interactions energy: -244.044 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.272 local terms energy: -130.013308 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -614.050008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.050008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.050008 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -197.994 Base-Backbone interact. energy: -0.098 local terms energy: -182.124786 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -58.230 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -597.644569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644569 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.098 local terms energy: -178.911073 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -591.461166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461166 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -182.816 Base-Backbone interact. energy: -0.311 local terms energy: -186.008069 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -576.577553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.577553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577553 (E_RNA) where: Base-Base interactions energy: -398.460 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.119 local terms energy: -177.998575 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -560.047442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047442 (E_RNA) where: Base-Base interactions energy: -399.813 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.650 local terms energy: -159.583729 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -555.850135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.850135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.850135 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.069 local terms energy: -164.222637 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -555.008727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008727 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.634 local terms energy: -160.262020 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -421.219520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.219520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.219520 (E_RNA) where: Base-Base interactions energy: -284.951 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.159 local terms energy: -136.109450 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -415.200366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.200366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.200366 (E_RNA) where: Base-Base interactions energy: -284.266 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.050 local terms energy: -130.884930 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -389.873598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.873598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.873598 (E_RNA) where: Base-Base interactions energy: -269.227 where: short stacking energy: -114.219 Base-Backbone interact. energy: 0.034 local terms energy: -120.681094 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -612.250855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.250855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.250855 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -188.166 Base-Backbone interact. energy: -0.362 local terms energy: -191.802161 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -27.090 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -598.135594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.135594 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -180.757 Base-Backbone interact. energy: 0.517 local terms energy: -170.512500 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -22.212 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -590.485038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.485038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485038 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.002 local terms energy: -184.962650 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -579.115990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115990 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.338 local terms energy: -171.563074 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -558.497164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.497164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.497164 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.197 local terms energy: -163.268128 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -539.640172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640172 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.092 local terms energy: -159.709165 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -552.270769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.270769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270769 (E_RNA) where: Base-Base interactions energy: -383.430 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.024 local terms energy: -168.816089 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.432 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: 293 Temperature: 1.250000 Total energy: -443.800171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.800171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.800171 (E_RNA) where: Base-Base interactions energy: -307.512 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.204 local terms energy: -136.084087 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -409.448497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.448497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.448497 (E_RNA) where: Base-Base interactions energy: -271.993 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.175 local terms energy: -137.279821 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -29.644 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: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -412.070063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.070063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.070063 (E_RNA) where: Base-Base interactions energy: -291.575 where: short stacking energy: -126.727 Base-Backbone interact. energy: 0.397 local terms energy: -120.892153 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -30.561 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -606.114924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114924 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -168.272 Base-Backbone interact. energy: 0.292 local terms energy: -181.340022 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -599.386394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.386394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386394 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -182.573 Base-Backbone interact. energy: -0.932 local terms energy: -179.640205 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -584.870552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870552 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.291 local terms energy: -187.104700 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -569.694792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.694792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.694792 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.451 local terms energy: -172.299137 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.302 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: 294 Temperature: 1.100000 Total energy: -544.224847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.224847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.224847 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.339 local terms energy: -148.114289 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -550.904505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.904505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904505 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.317 local terms energy: -154.759416 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -537.063065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.063065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.063065 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.434 local terms energy: -157.853028 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -407.911496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.911496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.911496 (E_RNA) where: Base-Base interactions energy: -284.573 where: short stacking energy: -119.349 Base-Backbone interact. energy: -1.100 local terms energy: -122.239075 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -405.758387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.758387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.758387 (E_RNA) where: Base-Base interactions energy: -279.162 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.267 local terms energy: -126.329595 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -397.899330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.899330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.899330 (E_RNA) where: Base-Base interactions energy: -259.050 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.136 local terms energy: -138.713131 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -599.252948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252948 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -184.572 Base-Backbone interact. energy: -0.765 local terms energy: -171.515341 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -48.588 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -600.238825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238825 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -186.234 Base-Backbone interact. energy: -0.119 local terms energy: -184.075050 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -584.226032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.226032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.226032 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -177.690 Base-Backbone interact. energy: -0.005 local terms energy: -182.567505 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -21.212 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -582.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532293 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.643 local terms energy: -180.607915 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -25.183 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: 295 Temperature: 1.100000 Total energy: -553.226173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226173 (E_RNA) where: Base-Base interactions energy: -390.809 where: short stacking energy: -150.431 Base-Backbone interact. energy: -1.221 local terms energy: -161.196470 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -42.998 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -553.028092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028092 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.187 local terms energy: -157.544282 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -541.008859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008859 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.070 local terms energy: -164.301443 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -18.529 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -411.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.442123 (E_RNA) where: Base-Base interactions energy: -273.467 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.456 local terms energy: -137.519401 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -407.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.007684 (E_RNA) where: Base-Base interactions energy: -274.931 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.318 local terms energy: -131.758852 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -393.094594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.094594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.094594 (E_RNA) where: Base-Base interactions energy: -273.461 where: short stacking energy: -110.959 Base-Backbone interact. energy: -1.536 local terms energy: -118.097564 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -604.339607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.339607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.339607 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.044 local terms energy: -173.438445 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -25.187 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: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -603.478200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.478200 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -175.839 Base-Backbone interact. energy: -0.705 local terms energy: -183.774626 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -588.805091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805091 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -177.967 Base-Backbone interact. energy: -0.020 local terms energy: -182.295407 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -27.235 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -572.117583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117583 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -177.421 Base-Backbone interact. energy: -0.246 local terms energy: -176.192950 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -51.009 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: 296 Temperature: 1.100000 Total energy: -550.078467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.078467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.078467 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.308 local terms energy: -149.327034 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -42.010 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -554.122781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122781 (E_RNA) where: Base-Base interactions energy: -383.778 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.232 local terms energy: -170.112786 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.298 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: 296 Temperature: 1.200000 Total energy: -544.733727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.733727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733727 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.891 local terms energy: -150.722561 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -47.868 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -419.255082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.255082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.255082 (E_RNA) where: Base-Base interactions energy: -286.167 where: short stacking energy: -114.078 Base-Backbone interact. energy: -0.952 local terms energy: -132.136373 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -396.732344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.732344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.732344 (E_RNA) where: Base-Base interactions energy: -257.626 where: short stacking energy: -110.292 Base-Backbone interact. energy: 2.159 local terms energy: -141.265009 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -402.671755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.671755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.671755 (E_RNA) where: Base-Base interactions energy: -272.065 where: short stacking energy: -114.953 Base-Backbone interact. energy: -1.313 local terms energy: -129.293908 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -595.171203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171203 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -166.973 Base-Backbone interact. energy: -2.118 local terms energy: -176.452528 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -47.366 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: 297 Temperature: 0.950000 Total energy: -605.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660611 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -193.207 Base-Backbone interact. energy: -0.305 local terms energy: -184.554232 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -590.149087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149087 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -180.895 Base-Backbone interact. energy: -0.358 local terms energy: -182.103477 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -568.404770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404770 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.124 local terms energy: -171.428456 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -571.340090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340090 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.498 local terms energy: -177.999774 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -25.434 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: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -555.392372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392372 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -170.351 Base-Backbone interact. energy: 1.243 local terms energy: -160.521914 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -547.339498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.339498 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.157 local terms energy: -163.347736 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -43.425 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -415.167840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.167840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.167840 (E_RNA) where: Base-Base interactions energy: -284.581 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.022 local terms energy: -130.564245 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -402.923705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.923705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.923705 (E_RNA) where: Base-Base interactions energy: -268.581 where: short stacking energy: -109.806 Base-Backbone interact. energy: -0.700 local terms energy: -133.642618 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -25.773 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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -395.386263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.386263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.386263 (E_RNA) where: Base-Base interactions energy: -271.583 where: short stacking energy: -112.611 Base-Backbone interact. energy: 0.634 local terms energy: -124.437969 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -608.419702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419702 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -194.566 Base-Backbone interact. energy: -0.910 local terms energy: -180.542673 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -591.265742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.265742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265742 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.016 local terms energy: -183.443794 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -22.767 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -595.669072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669072 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -164.007 Base-Backbone interact. energy: 1.381 local terms energy: -173.497254 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -590.791001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791001 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -190.648 Base-Backbone interact. energy: -0.429 local terms energy: -181.460064 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -559.388990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388990 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -170.767 Base-Backbone interact. energy: -1.453 local terms energy: -169.594316 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -552.548116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548116 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.910 local terms energy: -164.596035 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -548.041188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041188 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -167.042 Base-Backbone interact. energy: 1.066 local terms energy: -164.281522 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -448.813463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.813463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.813463 (E_RNA) where: Base-Base interactions energy: -307.855 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.289 local terms energy: -140.669967 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -405.989074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.989074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989074 (E_RNA) where: Base-Base interactions energy: -275.335 where: short stacking energy: -119.914 Base-Backbone interact. energy: -0.825 local terms energy: -129.829069 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -27.660 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -399.388481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.388481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.388481 (E_RNA) where: Base-Base interactions energy: -288.613 where: short stacking energy: -116.719 Base-Backbone interact. energy: -0.267 local terms energy: -110.508589 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.552160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.552160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552160 (E_RNA) where: Base-Base interactions energy: -412.028 where: short stacking energy: -182.226 Base-Backbone interact. energy: -1.481 local terms energy: -195.042877 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -615.529828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.529828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.529828 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.186 local terms energy: -176.492850 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -583.647515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647515 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -167.040 Base-Backbone interact. energy: -1.498 local terms energy: -174.432539 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -50.014 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -563.717528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717528 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.148 local terms energy: -164.522058 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -571.750932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750932 (E_RNA) where: Base-Base interactions energy: -405.228 where: short stacking energy: -177.854 Base-Backbone interact. energy: -1.506 local terms energy: -165.017784 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -52.027 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -556.015154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015154 (E_RNA) where: Base-Base interactions energy: -401.267 where: short stacking energy: -164.535 Base-Backbone interact. energy: -1.200 local terms energy: -153.548182 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -531.977370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.977370 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.576 local terms energy: -157.361091 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -525.883842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.883842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883842 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.788 local terms energy: -154.299316 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -410.139234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.139234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.139234 (E_RNA) where: Base-Base interactions energy: -281.728 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.048 local terms energy: -128.363407 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -392.163217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.163217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.163217 (E_RNA) where: Base-Base interactions energy: -272.058 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.196 local terms energy: -119.908341 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.059797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.059797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.059797 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -182.235 Base-Backbone interact. energy: -0.498 local terms energy: -190.540145 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -605.098041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.098041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098041 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -176.490 Base-Backbone interact. energy: -0.829 local terms energy: -182.840717 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -581.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.824162 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.595 local terms energy: -169.140258 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -575.175669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.175669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175669 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.071 local terms energy: -169.311188 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -567.121753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121753 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.649 local terms energy: -172.088449 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -552.996757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.996757 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.308 local terms energy: -166.131866 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -536.569790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.569790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.569790 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.118 local terms energy: -157.702894 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -514.501896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.501896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.501896 (E_RNA) where: Base-Base interactions energy: -354.871 where: short stacking energy: -141.627 Base-Backbone interact. energy: -1.924 local terms energy: -157.706959 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -44.033 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -396.209864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.209864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.209864 (E_RNA) where: Base-Base interactions energy: -257.248 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.371 local terms energy: -138.591629 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -388.314369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.314369 (E_RNA) where: Base-Base interactions energy: -247.948 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.169 local terms energy: -140.197238 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -612.808783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.808783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.808783 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -182.600 Base-Backbone interact. energy: -0.833 local terms energy: -186.715379 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -607.757294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.757294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.757294 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.045 local terms energy: -186.524906 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -583.955600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.955600 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.175 local terms energy: -177.438966 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -50.811 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -579.737820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737820 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.616 local terms energy: -165.202757 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.043 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -567.209919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.209919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.209919 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.094 local terms energy: -164.895238 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -52.462 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -555.494003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494003 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -150.729 Base-Backbone interact. energy: 1.024 local terms energy: -173.643399 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -557.203166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203166 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.642 local terms energy: -169.877344 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -511.356775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.356775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.356775 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.704 local terms energy: -152.797386 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -411.054516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.054516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.054516 (E_RNA) where: Base-Base interactions energy: -268.632 where: short stacking energy: -111.578 Base-Backbone interact. energy: 0.182 local terms energy: -142.605086 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -17.809 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -362.868937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.868937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868937 (E_RNA) where: Base-Base interactions energy: -225.901 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.138 local terms energy: -136.829294 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -604.393992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.393992 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -177.899 Base-Backbone interact. energy: -0.123 local terms energy: -184.661119 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -56.415 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -607.674534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.674534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.674534 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.595 local terms energy: -184.227579 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.508671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508671 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -181.543 Base-Backbone interact. energy: -1.196 local terms energy: -169.403239 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -54.151 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -578.937484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937484 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -169.365 Base-Backbone interact. energy: 0.308 local terms energy: -174.113661 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -568.097029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097029 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.028 local terms energy: -170.183143 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -552.116188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.116188 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.126 local terms energy: -167.172417 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -515.245034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.245034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245034 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.717 local terms energy: -158.673933 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -522.646209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.646209 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.805 local terms energy: -152.805063 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -44.656 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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -417.870980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.870980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.870980 (E_RNA) where: Base-Base interactions energy: -283.079 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.827 local terms energy: -133.965593 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -386.013096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.013096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.013096 (E_RNA) where: Base-Base interactions energy: -262.932 where: short stacking energy: -105.680 Base-Backbone interact. energy: 1.589 local terms energy: -124.670042 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -608.530853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.530853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530853 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -188.352 Base-Backbone interact. energy: -0.243 local terms energy: -182.895579 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -56.227 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -591.523644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523644 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.757 local terms energy: -177.823736 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.352 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -588.756639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.756639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756639 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.129 local terms energy: -179.927354 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.816 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -580.448442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448442 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.384 local terms energy: -168.348398 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -573.789609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789609 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.180 local terms energy: -169.271442 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -52.890 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -542.720235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.720235 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.258 local terms energy: -151.469855 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -517.430587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.430587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.430587 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -135.387 Base-Backbone interact. energy: -1.431 local terms energy: -151.003205 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -32.671 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -526.545248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.545248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.545248 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.541 local terms energy: -148.426014 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -43.180 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: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -410.580204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.580204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.580204 (E_RNA) where: Base-Base interactions energy: -274.827 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.508 local terms energy: -135.244746 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -349.671447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.671447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.671447 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.385 local terms energy: -115.436553 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -612.255993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.255993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.255993 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.493 local terms energy: -187.691662 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -56.199 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: 304 Temperature: 0.950000 Total energy: -591.430151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430151 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -183.381 Base-Backbone interact. energy: -0.211 local terms energy: -179.931380 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.201 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -589.668170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668170 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.030 local terms energy: -185.384162 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -571.867684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.867684 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -168.749 Base-Backbone interact. energy: -1.421 local terms energy: -167.974653 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -52.318 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -557.807155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.807155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807155 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.126 local terms energy: -167.863497 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -548.957172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.957172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957172 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.623 local terms energy: -158.061728 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -530.702078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.702078 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -156.602 Base-Backbone interact. energy: 1.259 local terms energy: -157.100092 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -538.425823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.425823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425823 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.100 local terms energy: -163.081763 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -407.397787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.397787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.397787 (E_RNA) where: Base-Base interactions energy: -280.959 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.301 local terms energy: -126.137867 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -340.393340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.393340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.393340 (E_RNA) where: Base-Base interactions energy: -220.743 where: short stacking energy: -83.346 Base-Backbone interact. energy: -0.877 local terms energy: -118.774041 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -610.102947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.102947 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -187.919 Base-Backbone interact. energy: -0.587 local terms energy: -178.481874 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.341 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: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -597.582479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582479 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.163 local terms energy: -164.903660 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -47.847 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -587.469165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.469165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469165 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -172.592 Base-Backbone interact. energy: 1.875 local terms energy: -173.718334 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -54.356 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -570.605874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605874 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.479 local terms energy: -173.996887 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.879 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -546.151328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.151328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151328 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.009 local terms energy: -164.961538 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -47.586 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -555.417866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417866 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.392 local terms energy: -163.432206 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -50.759 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -532.501304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.501304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501304 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.265 local terms energy: -158.809591 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -519.142168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142168 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -152.294 Base-Backbone interact. energy: 0.675 local terms energy: -149.051663 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -45.577 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -425.295534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.295534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.295534 (E_RNA) where: Base-Base interactions energy: -288.177 where: short stacking energy: -117.974 Base-Backbone interact. energy: 1.720 local terms energy: -138.838543 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -347.840546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.840546 (E_RNA) where: Base-Base interactions energy: -213.621 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.867 local terms energy: -133.352453 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -618.433570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.433570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.433570 (E_RNA) where: Base-Base interactions energy: -438.047 where: short stacking energy: -177.472 Base-Backbone interact. energy: -0.170 local terms energy: -180.217516 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -54.071 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -587.975567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975567 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -161.566 Base-Backbone interact. energy: 0.621 local terms energy: -183.957410 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -589.528598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528598 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -176.801 Base-Backbone interact. energy: -0.655 local terms energy: -177.040928 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.411 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: 306 Temperature: 1.050000 Total energy: -567.334310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334310 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.258 local terms energy: -165.525182 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -45.090 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -566.568761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.568761 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.571 local terms energy: -168.363318 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -545.659979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.659979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659979 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.195 local terms energy: -157.724723 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -520.224189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.224189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224189 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.126 local terms energy: -145.027348 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -14.814 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -515.098686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.098686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.098686 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.316 local terms energy: -153.881503 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -389.682506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.682506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.682506 (E_RNA) where: Base-Base interactions energy: -259.875 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.781 local terms energy: -129.026530 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -381.317220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.317220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.317220 (E_RNA) where: Base-Base interactions energy: -262.396 where: short stacking energy: -111.621 Base-Backbone interact. energy: -1.106 local terms energy: -117.814717 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.420837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420837 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -181.314 Base-Backbone interact. energy: -0.192 local terms energy: -174.621318 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -581.550606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550606 (E_RNA) where: Base-Base interactions energy: -401.724 where: short stacking energy: -179.689 Base-Backbone interact. energy: -0.525 local terms energy: -179.302269 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -583.850616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850616 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -176.609 Base-Backbone interact. energy: -1.044 local terms energy: -177.449145 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -57.188 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -573.880945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880945 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -169.955 Base-Backbone interact. energy: 0.139 local terms energy: -166.432774 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -561.822154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822154 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -165.437 Base-Backbone interact. energy: 0.148 local terms energy: -165.602123 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -24.711 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -547.196227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196227 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.523 local terms energy: -165.678846 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -534.817894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.817894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.817894 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.297 local terms energy: -145.413621 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -21.059 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -499.482741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.482741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.482741 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -136.793 Base-Backbone interact. energy: 1.752 local terms energy: -141.217374 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -408.807523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.807523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.807523 (E_RNA) where: Base-Base interactions energy: -277.418 where: short stacking energy: -121.072 Base-Backbone interact. energy: -1.345 local terms energy: -130.044582 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -26.771 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -407.981729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.981729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.981729 (E_RNA) where: Base-Base interactions energy: -279.027 where: short stacking energy: -119.269 Base-Backbone interact. energy: 0.142 local terms energy: -129.096797 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.601570 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.023 local terms energy: -176.787640 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -55.617 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -593.179728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.179728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179728 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -171.608 Base-Backbone interact. energy: 1.253 local terms energy: -177.374079 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -606.208659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208659 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -185.170 Base-Backbone interact. energy: -0.321 local terms energy: -193.893623 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -56.939 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -569.137170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.137170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137170 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.154 local terms energy: -162.157165 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -50.314 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -558.249139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249139 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -158.429 Base-Backbone interact. energy: 0.766 local terms energy: -165.473347 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -46.709 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -556.031124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.031124 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.088 local terms energy: -164.411949 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -45.598 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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -523.023310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.023310 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -152.028 Base-Backbone interact. energy: 0.122 local terms energy: -154.812394 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -45.716 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: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -522.454689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.454689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.454689 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -164.161 Base-Backbone interact. energy: 0.951 local terms energy: -145.985233 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.781 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: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -387.460192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.460192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.460192 (E_RNA) where: Base-Base interactions energy: -265.445 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.880 local terms energy: -121.135801 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -400.182382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.182382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.182382 (E_RNA) where: Base-Base interactions energy: -278.765 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.384 local terms energy: -121.033478 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -615.977676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.977676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.977676 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -178.617 Base-Backbone interact. energy: -0.057 local terms energy: -188.283415 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.294 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -604.134402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.134402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134402 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -181.512 Base-Backbone interact. energy: -0.869 local terms energy: -184.579624 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -585.644722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644722 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.548 local terms energy: -178.272170 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -27.517 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: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -576.661341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661341 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.689 local terms energy: -176.075675 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -48.928 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -564.472242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472242 (E_RNA) where: Base-Base interactions energy: -392.097 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.500 local terms energy: -171.874627 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -545.459089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.459089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.459089 (E_RNA) where: Base-Base interactions energy: -383.580 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.057 local terms energy: -161.822192 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -525.971792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.971792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971792 (E_RNA) where: Base-Base interactions energy: -372.968 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.154 local terms energy: -152.850175 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.072 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: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -514.550527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.550527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.550527 (E_RNA) where: Base-Base interactions energy: -358.158 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.105 local terms energy: -156.287532 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -399.690123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.690123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.690123 (E_RNA) where: Base-Base interactions energy: -273.203 where: short stacking energy: -107.969 Base-Backbone interact. energy: 0.253 local terms energy: -126.740073 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -24.301 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -439.026487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.026487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.026487 (E_RNA) where: Base-Base interactions energy: -305.503 where: short stacking energy: -128.499 Base-Backbone interact. energy: -0.142 local terms energy: -133.381162 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -30.717 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: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -607.062424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062424 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -176.844 Base-Backbone interact. energy: -0.079 local terms energy: -179.608159 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.728 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: 310 Temperature: 0.950000 Total energy: -608.532473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.532473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.532473 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -180.265 Base-Backbone interact. energy: -0.646 local terms energy: -191.004076 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -54.441 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -589.208872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.208872 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.158 local terms energy: -173.184204 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -26.123 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: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -591.996688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996688 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -177.270 Base-Backbone interact. energy: -0.988 local terms energy: -182.190811 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -558.422822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.422822 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.368 local terms energy: -165.749310 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -567.207139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207139 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.104 local terms energy: -156.160430 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -532.036132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.036132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.036132 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.682 local terms energy: -159.528816 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -508.130442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.130442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.130442 (E_RNA) where: Base-Base interactions energy: -354.169 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.111 local terms energy: -153.851354 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -414.282074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.282074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.282074 (E_RNA) where: Base-Base interactions energy: -288.483 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.445 local terms energy: -125.353510 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -25.219 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -397.985637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.985637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.985637 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.229 local terms energy: -131.445403 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -596.962102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962102 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.216 local terms energy: -185.591856 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.128 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -596.298141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298141 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.846 local terms energy: -174.484412 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -590.291382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291382 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -178.989 Base-Backbone interact. energy: -0.014 local terms energy: -177.116285 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -578.824671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.824671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824671 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.016 local terms energy: -175.085238 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -564.180717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.180717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.180717 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.012 local terms energy: -167.382808 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -564.323069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323069 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.245 local terms energy: -172.320481 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -552.681206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.681206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.681206 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.321 local terms energy: -154.708992 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -26.881 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -514.349216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.349216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.349216 (E_RNA) where: Base-Base interactions energy: -359.873 where: short stacking energy: -145.062 Base-Backbone interact. energy: -1.120 local terms energy: -153.356297 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -437.212712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.212712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.212712 (E_RNA) where: Base-Base interactions energy: -299.293 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.345 local terms energy: -137.574924 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -405.342371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.342371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.342371 (E_RNA) where: Base-Base interactions energy: -262.869 where: short stacking energy: -109.290 Base-Backbone interact. energy: -0.183 local terms energy: -142.290598 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -596.378186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.378186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.378186 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -177.460 Base-Backbone interact. energy: -0.578 local terms energy: -177.344950 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -597.668909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668909 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -190.713 Base-Backbone interact. energy: -0.014 local terms energy: -170.822275 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -58.796 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -586.271073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271073 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -178.191 Base-Backbone interact. energy: -0.351 local terms energy: -173.753026 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -49.309 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -573.942050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942050 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.118 local terms energy: -177.074280 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -574.717658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717658 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.522 local terms energy: -163.801000 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -565.198175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.198175 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.470 local terms energy: -169.444179 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -526.343253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.343253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.343253 (E_RNA) where: Base-Base interactions energy: -370.900 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.904 local terms energy: -154.539964 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -540.256205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256205 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.034 local terms energy: -162.731219 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.980 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -445.657568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.657568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.657568 (E_RNA) where: Base-Base interactions energy: -309.343 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.209 local terms energy: -136.105692 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -405.510794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.510794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.510794 (E_RNA) where: Base-Base interactions energy: -276.212 where: short stacking energy: -118.483 Base-Backbone interact. energy: 0.670 local terms energy: -129.968739 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.930 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -604.021586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.021586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021586 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -177.737 Base-Backbone interact. energy: -1.040 local terms energy: -179.131299 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.882 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -601.297815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.297815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.297815 (E_RNA) where: Base-Base interactions energy: -408.049 where: short stacking energy: -176.134 Base-Backbone interact. energy: -0.012 local terms energy: -193.236886 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -24.695 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -584.142132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142132 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.369 local terms energy: -184.559767 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -50.446 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -589.855377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855377 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -158.674 Base-Backbone interact. energy: -1.017 local terms energy: -170.421973 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -559.342492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342492 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.276 local terms energy: -169.798775 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -41.363 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: 313 Temperature: 1.150000 Total energy: -549.689089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.689089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689089 (E_RNA) where: Base-Base interactions energy: -385.177 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.045 local terms energy: -164.466826 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -532.909029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.909029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909029 (E_RNA) where: Base-Base interactions energy: -372.056 where: short stacking energy: -157.149 Base-Backbone interact. energy: -1.221 local terms energy: -159.632120 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -529.441308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.441308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441308 (E_RNA) where: Base-Base interactions energy: -370.817 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.291 local terms energy: -158.333030 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -394.123281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.123281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.123281 (E_RNA) where: Base-Base interactions energy: -257.547 where: short stacking energy: -107.483 Base-Backbone interact. energy: -0.249 local terms energy: -136.327068 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -24.564 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -416.096642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.096642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096642 (E_RNA) where: Base-Base interactions energy: -270.541 where: short stacking energy: -112.490 Base-Backbone interact. energy: -1.046 local terms energy: -144.510080 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -601.077476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.077476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.077476 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -176.878 Base-Backbone interact. energy: -0.265 local terms energy: -171.941054 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -594.279304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279304 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -173.166 Base-Backbone interact. energy: 0.613 local terms energy: -185.354919 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.117 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -594.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112550 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.089 local terms energy: -180.720778 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.894 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -587.035105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.035105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035105 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.794 local terms energy: -176.145879 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -571.312040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312040 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.390 local terms energy: -174.068740 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -551.241508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241508 (E_RNA) where: Base-Base interactions energy: -389.757 where: short stacking energy: -157.969 Base-Backbone interact. energy: -1.600 local terms energy: -159.884666 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -42.495 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -552.387495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.387495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387495 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.506 local terms energy: -171.773097 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.192 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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -527.178062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.178062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.178062 (E_RNA) where: Base-Base interactions energy: -373.362 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.010 local terms energy: -153.805891 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -43.035 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -407.108102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.108102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.108102 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -121.299 Base-Backbone interact. energy: 0.332 local terms energy: -137.140428 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -390.338491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.338491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.338491 (E_RNA) where: Base-Base interactions energy: -267.604 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.534 local terms energy: -122.200438 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -612.272408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.272408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.272408 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -184.154 Base-Backbone interact. energy: -0.757 local terms energy: -183.260186 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -598.773460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773460 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -179.865 Base-Backbone interact. energy: -0.013 local terms energy: -178.810764 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -575.623566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623566 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.761 local terms energy: -172.769773 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -577.382434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382434 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -167.922 Base-Backbone interact. energy: 0.658 local terms energy: -168.202521 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.363 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: 315 Temperature: 1.100000 Total energy: -549.625731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625731 (E_RNA) where: Base-Base interactions energy: -382.001 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.150 local terms energy: -167.474801 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -553.126985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.126985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126985 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -157.965 Base-Backbone interact. energy: 1.697 local terms energy: -156.018704 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -44.306 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: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -539.168242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168242 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -163.859 Base-Backbone interact. energy: 0.081 local terms energy: -152.798771 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -46.461 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -419.626667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.626667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.626667 (E_RNA) where: Base-Base interactions energy: -292.044 where: short stacking energy: -126.848 Base-Backbone interact. energy: -1.153 local terms energy: -126.430169 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -526.987066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.987066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.987066 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -151.759 Base-Backbone interact. energy: -1.198 local terms energy: -151.192254 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -403.698015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.698015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.698015 (E_RNA) where: Base-Base interactions energy: -270.023 where: short stacking energy: -117.907 Base-Backbone interact. energy: -0.091 local terms energy: -133.584382 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.780163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.780163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.780163 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -183.967 Base-Backbone interact. energy: -0.492 local terms energy: -175.301898 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -49.507 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -599.125950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.125950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125950 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -182.442 Base-Backbone interact. energy: -1.070 local terms energy: -175.260832 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -586.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983806 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.432 local terms energy: -173.834450 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -55.229 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -580.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.757220 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.147 local terms energy: -177.332517 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -575.171923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.171923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171923 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.734 local terms energy: -174.766361 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -550.589052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.589052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589052 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.075 local terms energy: -157.723640 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -540.240135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.240135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240135 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.233 local terms energy: -167.407786 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -46.146 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -407.271445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.271445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.271445 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -115.133 Base-Backbone interact. energy: -0.257 local terms energy: -132.442031 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -525.042922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.042922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.042922 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.621 local terms energy: -145.977077 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -371.166884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.166884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.166884 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.042 local terms energy: -113.801828 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.295581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295581 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -180.510 Base-Backbone interact. energy: -0.188 local terms energy: -183.763331 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -50.971 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -610.708329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.708329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708329 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.224 local terms energy: -187.161973 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -588.352731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352731 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.636 local terms energy: -182.578110 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -580.192178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192178 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.951 local terms energy: -177.313393 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -574.408703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.408703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.408703 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.114 local terms energy: -169.773928 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -46.969 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -551.031008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.031008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031008 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.984 local terms energy: -155.615222 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -40.660 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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -505.369909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.369909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369909 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.169 local terms energy: -145.562016 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -531.283863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.283863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.283863 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -150.962 Base-Backbone interact. energy: -1.485 local terms energy: -151.367487 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -394.100650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.100650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.100650 (E_RNA) where: Base-Base interactions energy: -269.627 where: short stacking energy: -115.396 Base-Backbone interact. energy: -1.154 local terms energy: -123.319912 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -398.267501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.267501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.267501 (E_RNA) where: Base-Base interactions energy: -282.981 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.377 local terms energy: -114.909233 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -23.773 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: 318 Temperature: 0.900000 Total energy: -614.055766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.055766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.055766 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -182.020 Base-Backbone interact. energy: -0.081 local terms energy: -185.823505 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -55.052 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -590.184450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184450 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -159.352 Base-Backbone interact. energy: 0.580 local terms energy: -163.234697 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -588.951092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951092 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -185.228 Base-Backbone interact. energy: -0.607 local terms energy: -174.039667 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -559.118660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118660 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.039 local terms energy: -165.479529 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -569.269630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.269630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269630 (E_RNA) where: Base-Base interactions energy: -408.880 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.759 local terms energy: -159.631055 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -47.084 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -545.656055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.656055 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.189 local terms energy: -159.562851 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -534.512632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512632 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.005 local terms energy: -163.609955 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -507.553331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.553331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.553331 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -153.992 Base-Backbone interact. energy: -1.298 local terms energy: -142.437652 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -21.375 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -394.602259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.602259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.602259 (E_RNA) where: Base-Base interactions energy: -269.843 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.381 local terms energy: -124.378444 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -394.848096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.848096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848096 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -107.685 Base-Backbone interact. energy: -1.485 local terms energy: -127.282977 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -606.492921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.492921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.492921 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.666 local terms energy: -180.589243 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.724 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -592.594596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.594596 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.381 local terms energy: -186.155874 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -599.989234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989234 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.168 local terms energy: -170.668030 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -52.230 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -561.539402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.539402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.539402 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.147 local terms energy: -169.724862 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -561.036122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.036122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.036122 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.203 local terms energy: -168.823045 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -552.851927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.851927 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.261 local terms energy: -167.619081 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -49.406 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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -563.101983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101983 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -161.896 Base-Backbone interact. energy: -1.377 local terms energy: -160.086873 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -46.429 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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -523.936033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936033 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -142.186 Base-Backbone interact. energy: -0.883 local terms energy: -157.299743 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -399.905620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.905620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.905620 (E_RNA) where: Base-Base interactions energy: -277.742 where: short stacking energy: -115.775 Base-Backbone interact. energy: -1.004 local terms energy: -121.159518 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -405.183132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.183132 (E_RNA) where: Base-Base interactions energy: -276.744 where: short stacking energy: -121.941 Base-Backbone interact. energy: 0.001 local terms energy: -128.440099 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -25.032 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -607.489254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.489254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.489254 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.259 local terms energy: -186.641806 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -53.277 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -591.019801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019801 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.027 local terms energy: -180.048762 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -581.961599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961599 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.778 local terms energy: -173.899286 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.385 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -573.490180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.490180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490180 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.991 local terms energy: -166.235980 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -556.501381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501381 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.906 local terms energy: -159.585990 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -518.636877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636877 (E_RNA) where: Base-Base interactions energy: -359.979 where: short stacking energy: -142.231 Base-Backbone interact. energy: -0.929 local terms energy: -157.728819 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.006 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: 320 Temperature: 1.200000 Total energy: -541.761868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.761868 (E_RNA) where: Base-Base interactions energy: -387.905 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.934 local terms energy: -152.922100 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -46.170 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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -503.156377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.156377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.156377 (E_RNA) where: Base-Base interactions energy: -357.981 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.166 local terms energy: -145.008579 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -448.510117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.510117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.510117 (E_RNA) where: Base-Base interactions energy: -313.100 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.360 local terms energy: -135.050579 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -399.664010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.664010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.664010 (E_RNA) where: Base-Base interactions energy: -266.030 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.308 local terms energy: -133.326118 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -25.617 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: 321 Temperature: 0.900000 Total energy: -611.479759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.479759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479759 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -182.773 Base-Backbone interact. energy: -0.342 local terms energy: -188.623043 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -25.338 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -585.198555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198555 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -174.641 Base-Backbone interact. energy: 1.002 local terms energy: -177.485141 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -50.866 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -592.016047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016047 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.435 local terms energy: -173.164380 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -555.567364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567364 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.866 local terms energy: -160.561478 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -45.441 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -565.808523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.808523 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.265 local terms energy: -163.574944 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -563.208398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.208398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208398 (E_RNA) where: Base-Base interactions energy: -402.433 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.163 local terms energy: -160.611865 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -502.629473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.629473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.629473 (E_RNA) where: Base-Base interactions energy: -359.873 where: short stacking energy: -144.850 Base-Backbone interact. energy: -1.194 local terms energy: -141.563112 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -529.443682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.443682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.443682 (E_RNA) where: Base-Base interactions energy: -379.738 where: short stacking energy: -153.529 Base-Backbone interact. energy: 0.207 local terms energy: -149.912487 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -409.535851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.535851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.535851 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -115.553 Base-Backbone interact. energy: -1.247 local terms energy: -117.479944 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -406.349740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.349740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.349740 (E_RNA) where: Base-Base interactions energy: -266.740 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.183 local terms energy: -139.427025 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -604.133253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.133253 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.003 local terms energy: -182.048040 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -54.537 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -581.561987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561987 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -161.311 Base-Backbone interact. energy: 0.470 local terms energy: -177.730749 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -46.198 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -580.367680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367680 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.007 local terms energy: -174.143763 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.378 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -568.599504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.599504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599504 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.944 local terms energy: -169.934610 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -558.617479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617479 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.109 local terms energy: -167.168214 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -565.502145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502145 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.224 local terms energy: -171.747419 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -554.236956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.236956 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.632 local terms energy: -164.682690 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -48.411 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -504.735059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735059 (E_RNA) where: Base-Base interactions energy: -353.909 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.161 local terms energy: -150.665253 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -33.636 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: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -395.052182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.052182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.052182 (E_RNA) where: Base-Base interactions energy: -268.130 where: short stacking energy: -115.871 Base-Backbone interact. energy: 0.575 local terms energy: -127.497165 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -401.329088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.329088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.329088 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.172 local terms energy: -138.957810 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.830769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.830769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830769 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -186.814 Base-Backbone interact. energy: -0.302 local terms energy: -186.496031 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -53.758 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -595.190643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190643 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -179.364 Base-Backbone interact. energy: -0.246 local terms energy: -165.106400 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -604.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.660172 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -185.781 Base-Backbone interact. energy: -0.888 local terms energy: -188.725684 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -23.563 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -577.513760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513760 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.263 local terms energy: -173.119116 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -559.851815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.851815 (E_RNA) where: Base-Base interactions energy: -395.620 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.236 local terms energy: -163.996204 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -558.057017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.057017 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.618 local terms energy: -165.403082 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -554.351848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.351848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.351848 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -162.885 Base-Backbone interact. energy: 0.381 local terms energy: -167.413959 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -50.645 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -437.026934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.026934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.026934 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -125.692 Base-Backbone interact. energy: -0.482 local terms energy: -135.945705 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -427.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.320960 (E_RNA) where: Base-Base interactions energy: -292.621 where: short stacking energy: -137.780 Base-Backbone interact. energy: 1.167 local terms energy: -135.867646 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -39.992 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -395.921906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.921906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.921906 (E_RNA) where: Base-Base interactions energy: -263.659 where: short stacking energy: -115.221 Base-Backbone interact. energy: -0.173 local terms energy: -132.090253 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -591.886071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.886071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886071 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -179.701 Base-Backbone interact. energy: -0.225 local terms energy: -181.146986 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -30.905 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -591.360156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360156 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.884 local terms energy: -177.172721 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.950261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950261 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -177.976 Base-Backbone interact. energy: -1.854 local terms energy: -176.862942 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -26.164 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -575.571838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.571838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571838 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.725 local terms energy: -172.793413 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -558.205058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205058 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.450 local terms energy: -161.179875 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.582 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -552.252409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.252409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.252409 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.368 local terms energy: -161.496466 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -43.964 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: 324 Temperature: 1.200000 Total energy: -551.175198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175198 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -160.537 Base-Backbone interact. energy: -1.255 local terms energy: -164.136698 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -15.412 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -422.884120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.884120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.884120 (E_RNA) where: Base-Base interactions energy: -284.785 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.659 local terms energy: -137.440213 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -405.913173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.913173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.913173 (E_RNA) where: Base-Base interactions energy: -277.404 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.756 local terms energy: -127.752452 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -411.617837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.617837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.617837 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.258 local terms energy: -139.586225 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -609.589587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589587 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -181.060 Base-Backbone interact. energy: -0.439 local terms energy: -193.486633 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -27.211 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -597.680379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.680379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.680379 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.818 local terms energy: -189.189567 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -590.637522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637522 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -172.445 Base-Backbone interact. energy: 0.379 local terms energy: -184.909665 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -582.177502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.177502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177502 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -161.918 Base-Backbone interact. energy: -1.204 local terms energy: -172.148226 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.610 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -557.030337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030337 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.448 local terms energy: -167.627378 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -549.892169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892169 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.695 local terms energy: -151.269125 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -545.830577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830577 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.598 local terms energy: -167.485054 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.314 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: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -437.825331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.825331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.825331 (E_RNA) where: Base-Base interactions energy: -286.827 where: short stacking energy: -119.458 Base-Backbone interact. energy: 2.792 local terms energy: -153.791027 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -434.425929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.425929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.425929 (E_RNA) where: Base-Base interactions energy: -294.437 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.773 local terms energy: -139.216316 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -32.520 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -412.707220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.707220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.707220 (E_RNA) where: Base-Base interactions energy: -286.633 where: short stacking energy: -121.420 Base-Backbone interact. energy: -0.944 local terms energy: -125.129325 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -605.151511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.151511 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -187.982 Base-Backbone interact. energy: -0.495 local terms energy: -187.451837 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -29.230 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: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -588.394793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394793 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -172.251 Base-Backbone interact. energy: -1.527 local terms energy: -169.085380 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -584.512601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512601 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -181.699 Base-Backbone interact. energy: -0.039 local terms energy: -167.477743 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -50.177 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -580.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.299609 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -157.654 Base-Backbone interact. energy: -1.759 local terms energy: -176.412901 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -45.648 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -565.931879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931879 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.377 local terms energy: -176.510065 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -552.541908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.541908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.541908 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.350 local terms energy: -161.074884 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -42.188 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: 326 Temperature: 1.200000 Total energy: -537.549580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549580 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.815 local terms energy: -156.854387 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -422.713026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.713026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.713026 (E_RNA) where: Base-Base interactions energy: -281.822 where: short stacking energy: -118.814 Base-Backbone interact. energy: -1.190 local terms energy: -139.701336 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -425.178313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.178313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.178313 (E_RNA) where: Base-Base interactions energy: -281.082 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.129 local terms energy: -143.967499 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -421.551410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.551410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.551410 (E_RNA) where: Base-Base interactions energy: -283.104 where: short stacking energy: -116.328 Base-Backbone interact. energy: 3.203 local terms energy: -141.650248 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -610.925449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.925449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.925449 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -180.970 Base-Backbone interact. energy: -0.053 local terms energy: -189.894579 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -602.410226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410226 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -174.725 Base-Backbone interact. energy: -0.407 local terms energy: -179.115307 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -584.116716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.116716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116716 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.055 local terms energy: -182.050256 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -579.937336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937336 (E_RNA) where: Base-Base interactions energy: -406.133 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.469 local terms energy: -173.335249 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -567.786828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.786828 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.151 local terms energy: -171.106964 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -45.873 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: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -551.523956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523956 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -159.380 Base-Backbone interact. energy: 0.823 local terms energy: -160.305280 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -537.432439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.432439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.432439 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.763 local terms energy: -148.539883 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -406.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.295563 (E_RNA) where: Base-Base interactions energy: -278.965 where: short stacking energy: -119.159 Base-Backbone interact. energy: 0.461 local terms energy: -127.790957 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -407.572114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.572114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.572114 (E_RNA) where: Base-Base interactions energy: -274.885 where: short stacking energy: -131.559 Base-Backbone interact. energy: 0.177 local terms energy: -132.864298 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -27.144 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -393.398827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.398827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.398827 (E_RNA) where: Base-Base interactions energy: -267.129 where: short stacking energy: -107.221 Base-Backbone interact. energy: -0.473 local terms energy: -125.796796 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -26.114 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -609.073167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.073167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073167 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -179.120 Base-Backbone interact. energy: -0.505 local terms energy: -189.420062 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -591.281534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.281534 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.685 local terms energy: -181.880621 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -48.841 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -607.225165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.225165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225165 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -185.180 Base-Backbone interact. energy: -0.006 local terms energy: -180.110796 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -19.325 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -581.690453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690453 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.104 local terms energy: -170.730157 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -559.315768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.315768 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.405 local terms energy: -160.526762 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -557.940759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.940759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.940759 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -156.331 Base-Backbone interact. energy: 0.523 local terms energy: -159.756139 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -544.257897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257897 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.167 local terms energy: -148.517805 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -15.594 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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -406.125326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.125326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.125326 (E_RNA) where: Base-Base interactions energy: -278.428 where: short stacking energy: -121.490 Base-Backbone interact. energy: 0.967 local terms energy: -128.664653 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -31.396 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -413.588229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.588229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.588229 (E_RNA) where: Base-Base interactions energy: -281.260 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.770 local terms energy: -131.558022 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.595 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -386.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.656093 (E_RNA) where: Base-Base interactions energy: -265.558 where: short stacking energy: -110.698 Base-Backbone interact. energy: -0.390 local terms energy: -120.708569 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -21.621 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: 329 Temperature: 0.900000 Total energy: -601.390440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.390440 (E_RNA) where: Base-Base interactions energy: -415.697 where: short stacking energy: -186.367 Base-Backbone interact. energy: -0.123 local terms energy: -185.571008 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -597.623892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.623892 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -179.176 Base-Backbone interact. energy: -0.213 local terms energy: -186.216050 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -28.283 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -585.641959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641959 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.139 local terms energy: -171.442197 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -52.832 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -565.415776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415776 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.171 local terms energy: -153.683103 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -570.826978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826978 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.617 local terms energy: -162.125691 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -552.776339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776339 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -174.260 Base-Backbone interact. energy: 1.278 local terms energy: -161.146549 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.280 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -537.985408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.985408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.985408 (E_RNA) where: Base-Base interactions energy: -379.176 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.103 local terms energy: -158.706143 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -405.627088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.627088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.627088 (E_RNA) where: Base-Base interactions energy: -259.185 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.136 local terms energy: -146.306788 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -429.352344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.352344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.352344 (E_RNA) where: Base-Base interactions energy: -291.994 where: short stacking energy: -110.535 Base-Backbone interact. energy: 1.176 local terms energy: -138.534555 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.246 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -405.283862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.283862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.283862 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.843 local terms energy: -139.410967 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -613.357896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.357896 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.677 local terms energy: -184.930737 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -53.233 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: 330 Temperature: 0.950000 Total energy: -581.564077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564077 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -178.282 Base-Backbone interact. energy: 3.145 local terms energy: -177.480530 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -585.144618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.144618 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.652 local terms energy: -179.351750 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -560.498063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.498063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498063 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.416 local terms energy: -165.033154 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -555.560881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.560881 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.616 local terms energy: -165.846403 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.943198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.943198 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -171.392 Base-Backbone interact. energy: -1.795 local terms energy: -168.760212 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -543.337378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.337378 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.223 local terms energy: -167.829738 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -45.790 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: 330 Temperature: 1.250000 Total energy: -412.437694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.437694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.437694 (E_RNA) where: Base-Base interactions energy: -264.952 where: short stacking energy: -118.331 Base-Backbone interact. energy: -1.260 local terms energy: -146.224810 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -31.000 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -415.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.577648 (E_RNA) where: Base-Base interactions energy: -286.109 where: short stacking energy: -125.803 Base-Backbone interact. energy: -0.079 local terms energy: -129.390354 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -392.619829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.619829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.619829 (E_RNA) where: Base-Base interactions energy: -270.854 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.978 local terms energy: -120.788281 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -600.650083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.650083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650083 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -181.368 Base-Backbone interact. energy: -0.447 local terms energy: -180.921621 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -23.210 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: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.884974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.884974 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -177.027 Base-Backbone interact. energy: -0.659 local terms energy: -174.202204 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -21.317 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883263 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -182.459 Base-Backbone interact. energy: -0.316 local terms energy: -192.857332 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -570.318959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318959 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.627 local terms energy: -178.406384 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -567.259753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259753 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.007 local terms energy: -168.861887 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -586.530616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.530616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530616 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.408 local terms energy: -164.546580 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -542.443264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.443264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.443264 (E_RNA) where: Base-Base interactions energy: -389.198 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.874 local terms energy: -152.370782 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.985 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -416.571139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.571139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.571139 (E_RNA) where: Base-Base interactions energy: -278.683 where: short stacking energy: -122.056 Base-Backbone interact. energy: 0.342 local terms energy: -138.230079 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -414.781019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.781019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.781019 (E_RNA) where: Base-Base interactions energy: -277.794 where: short stacking energy: -110.088 Base-Backbone interact. energy: 0.882 local terms energy: -137.869711 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -28.021 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -395.683277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.683277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.683277 (E_RNA) where: Base-Base interactions energy: -269.815 where: short stacking energy: -112.392 Base-Backbone interact. energy: 0.163 local terms energy: -126.030398 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -24.422 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.773018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773018 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -176.495 Base-Backbone interact. energy: 0.544 local terms energy: -182.528844 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -55.807 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.338289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338289 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -188.035 Base-Backbone interact. energy: -0.091 local terms energy: -172.589348 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -51.718 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -579.954071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954071 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.573 local terms energy: -171.656299 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.421 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -567.370308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370308 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.768 local terms energy: -171.486113 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.896 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -578.219492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219492 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -159.233 Base-Backbone interact. energy: -1.127 local terms energy: -181.523726 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.207 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -555.517202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.517202 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.165 local terms energy: -160.458820 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -538.580994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.580994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.580994 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -159.238 Base-Backbone interact. energy: 0.257 local terms energy: -136.792941 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -431.903041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.903041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.903041 (E_RNA) where: Base-Base interactions energy: -278.190 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.210 local terms energy: -153.502541 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -415.376995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.376995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.376995 (E_RNA) where: Base-Base interactions energy: -280.002 where: short stacking energy: -117.289 Base-Backbone interact. energy: -1.217 local terms energy: -134.158164 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -365.068529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.068529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.068529 (E_RNA) where: Base-Base interactions energy: -239.218 where: short stacking energy: -107.268 Base-Backbone interact. energy: 3.007 local terms energy: -128.856931 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -620.039863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.039863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.039863 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -184.559 Base-Backbone interact. energy: -1.244 local terms energy: -189.039071 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -590.804467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804467 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -183.003 Base-Backbone interact. energy: -0.253 local terms energy: -175.614673 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -572.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.261324 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.541 local terms energy: -167.096796 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -20.821 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -592.392674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.392674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.392674 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -176.292 Base-Backbone interact. energy: 0.002 local terms energy: -169.463645 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -26.168 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -567.279798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279798 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.423 local terms energy: -167.280804 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -48.125 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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -545.608106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.608106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608106 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.350 local terms energy: -151.326011 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -545.820836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.820836 (E_RNA) where: Base-Base interactions energy: -387.134 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.019 local terms energy: -158.667798 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -457.379732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.379732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.379732 (E_RNA) where: Base-Base interactions energy: -309.952 where: short stacking energy: -129.895 Base-Backbone interact. energy: 0.271 local terms energy: -147.699285 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -391.968289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.968289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.968289 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.223 local terms energy: -129.249714 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -24.432 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -423.500415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.500415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.500415 (E_RNA) where: Base-Base interactions energy: -300.083 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.965 local terms energy: -122.451848 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -588.192457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.192457 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.161 local terms energy: -185.532264 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -27.802 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.538860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538860 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.345 local terms energy: -174.894597 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -591.335802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335802 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.604 local terms energy: -179.790289 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.152 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: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -572.649076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.649076 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.083 local terms energy: -176.439727 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -566.988088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988088 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -169.189 Base-Backbone interact. energy: -1.243 local terms energy: -166.658170 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -548.861252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861252 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -150.579 Base-Backbone interact. energy: -1.203 local terms energy: -157.415613 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -41.086 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -546.886807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.886807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.886807 (E_RNA) where: Base-Base interactions energy: -387.139 where: short stacking energy: -159.282 Base-Backbone interact. energy: 1.100 local terms energy: -160.848335 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.291 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -435.421340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.421340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.421340 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.105 local terms energy: -143.068181 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -399.117634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.117634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.117634 (E_RNA) where: Base-Base interactions energy: -263.548 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.057 local terms energy: -135.511828 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -390.196462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.196462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.196462 (E_RNA) where: Base-Base interactions energy: -239.103 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.418 local terms energy: -150.675693 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -601.859498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859498 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -177.809 Base-Backbone interact. energy: -0.050 local terms energy: -183.392131 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -27.975 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: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -599.578295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578295 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.049 local terms energy: -180.728313 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -588.170222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170222 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -166.166 Base-Backbone interact. energy: -1.545 local terms energy: -169.027862 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -574.725766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725766 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.266 local terms energy: -176.318944 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.985 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -567.628958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628958 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.010 local terms energy: -166.593761 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -562.641925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641925 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.345 local terms energy: -169.955870 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -43.123 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -539.420279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.420279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.420279 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.365 local terms energy: -163.702710 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -411.462290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.462290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.462290 (E_RNA) where: Base-Base interactions energy: -285.567 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.226 local terms energy: -125.669913 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -420.428363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.428363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.428363 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.129 local terms energy: -145.906253 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -402.541025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.541025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.541025 (E_RNA) where: Base-Base interactions energy: -266.186 where: short stacking energy: -108.353 Base-Backbone interact. energy: 0.446 local terms energy: -136.800879 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -13.156 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -611.732199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.732199 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -172.443 Base-Backbone interact. energy: 0.967 local terms energy: -178.486741 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -592.758692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.758692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758692 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -181.320 Base-Backbone interact. energy: -1.867 local terms energy: -174.482443 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -586.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505337 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -177.189 Base-Backbone interact. energy: -0.748 local terms energy: -181.340477 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -581.678855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678855 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.373 local terms energy: -162.533142 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -561.034719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034719 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.263 local terms energy: -161.824150 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -549.758546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.758546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.758546 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.259 local terms energy: -166.655381 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -539.225641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225641 (E_RNA) where: Base-Base interactions energy: -387.605 where: short stacking energy: -151.628 Base-Backbone interact. energy: 2.582 local terms energy: -154.202752 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -426.784197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.784197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.784197 (E_RNA) where: Base-Base interactions energy: -279.711 where: short stacking energy: -118.333 Base-Backbone interact. energy: 0.225 local terms energy: -147.298700 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -406.109764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.109764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.109764 (E_RNA) where: Base-Base interactions energy: -270.507 where: short stacking energy: -112.055 Base-Backbone interact. energy: -1.104 local terms energy: -134.498029 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -392.430777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.430777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.430777 (E_RNA) where: Base-Base interactions energy: -267.679 where: short stacking energy: -110.320 Base-Backbone interact. energy: 0.052 local terms energy: -124.803647 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -24.192 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: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -617.470715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.470715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.470715 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -176.846 Base-Backbone interact. energy: -0.313 local terms energy: -188.969094 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -595.451399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.451399 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.361 local terms energy: -180.147546 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793108 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -188.692 Base-Backbone interact. energy: -0.245 local terms energy: -168.670451 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -29.459 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: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -582.041961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.041961 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -177.963 Base-Backbone interact. energy: -0.068 local terms energy: -179.715737 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.760 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: 337 Temperature: 1.100000 Total energy: -557.522781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522781 (E_RNA) where: Base-Base interactions energy: -393.599 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.574 local terms energy: -163.349604 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -46.852 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -544.576150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.576150 (E_RNA) where: Base-Base interactions energy: -402.284 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.260 local terms energy: -142.032240 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -533.872248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872248 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.272 local terms energy: -152.294282 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -437.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.395595 (E_RNA) where: Base-Base interactions energy: -303.853 where: short stacking energy: -115.436 Base-Backbone interact. energy: 0.914 local terms energy: -134.455903 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -404.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.993304 (E_RNA) where: Base-Base interactions energy: -259.871 where: short stacking energy: -109.490 Base-Backbone interact. energy: 0.542 local terms energy: -145.664025 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.571 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -391.353517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.353517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.353517 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.498 local terms energy: -126.792478 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -31.503 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -619.221321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.221321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.221321 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -183.429 Base-Backbone interact. energy: -0.003 local terms energy: -179.299788 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -606.833183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.833183 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -176.827 Base-Backbone interact. energy: -0.076 local terms energy: -184.630807 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -593.665479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665479 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -181.176 Base-Backbone interact. energy: -0.058 local terms energy: -177.597975 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -581.075801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075801 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.250 local terms energy: -172.828701 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -565.959756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959756 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -175.544 Base-Backbone interact. energy: -0.602 local terms energy: -163.650890 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -52.386 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -556.834825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.834825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.834825 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.019 local terms energy: -169.603703 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.670 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: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -541.736473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.736473 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -158.812 Base-Backbone interact. energy: 0.454 local terms energy: -156.802079 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.346 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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -416.637860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.637860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.637860 (E_RNA) where: Base-Base interactions energy: -280.772 where: short stacking energy: -118.321 Base-Backbone interact. energy: 0.976 local terms energy: -136.841643 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -425.388116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.388116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.388116 (E_RNA) where: Base-Base interactions energy: -290.112 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.270 local terms energy: -135.006122 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -403.111407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.111407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.111407 (E_RNA) where: Base-Base interactions energy: -276.286 where: short stacking energy: -119.490 Base-Backbone interact. energy: 0.890 local terms energy: -127.715879 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -613.749871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.749871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.749871 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -173.497 Base-Backbone interact. energy: -1.174 local terms energy: -189.460552 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -604.033534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033534 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.898 local terms energy: -179.237171 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -582.031004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031004 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.004 local terms energy: -176.021184 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -581.110982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.110982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110982 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.318 local terms energy: -161.368693 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -575.034157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034157 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.467 local terms energy: -170.252470 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.347 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -549.025223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025223 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.470 local terms energy: -167.898693 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -46.746 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -529.936916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.936916 (E_RNA) where: Base-Base interactions energy: -380.397 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.329 local terms energy: -149.211034 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -412.809252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.809252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.809252 (E_RNA) where: Base-Base interactions energy: -272.013 where: short stacking energy: -120.214 Base-Backbone interact. energy: 0.694 local terms energy: -141.489958 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -406.356037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.356037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.356037 (E_RNA) where: Base-Base interactions energy: -268.220 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.791 local terms energy: -137.345157 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -383.413369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.413369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.413369 (E_RNA) where: Base-Base interactions energy: -254.800 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.098 local terms energy: -128.515635 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -602.769243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769243 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -179.068 Base-Backbone interact. energy: -0.457 local terms energy: -187.303290 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -56.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.658433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.658433 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.074 local terms energy: -181.454406 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.098 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -579.037685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.037685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.037685 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.877 local terms energy: -174.381612 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.203 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -578.261918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261918 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -165.031 Base-Backbone interact. energy: -1.264 local terms energy: -169.705199 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.165 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -580.024877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.024877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024877 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -169.867 Base-Backbone interact. energy: 0.939 local terms energy: -186.790199 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -50.772 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: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -559.516758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516758 (E_RNA) where: Base-Base interactions energy: -382.645 where: short stacking energy: -156.955 Base-Backbone interact. energy: 1.138 local terms energy: -178.010149 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -22.923 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -552.872682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.872682 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.133 local terms energy: -152.750229 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -425.349601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.349601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.349601 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.213 local terms energy: -143.187605 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -28.010 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -396.354011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.354011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.354011 (E_RNA) where: Base-Base interactions energy: -271.535 where: short stacking energy: -115.669 Base-Backbone interact. energy: -0.065 local terms energy: -124.754365 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -26.579 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -391.671064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.671064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.671064 (E_RNA) where: Base-Base interactions energy: -265.507 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.220 local terms energy: -125.943547 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.982 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -606.580006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580006 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -181.063 Base-Backbone interact. energy: -0.584 local terms energy: -184.047290 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -609.616043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.616043 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -176.554 Base-Backbone interact. energy: 0.037 local terms energy: -178.689681 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -581.678831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678831 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -170.456 Base-Backbone interact. energy: -1.194 local terms energy: -176.078090 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -583.247062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247062 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.638 local terms energy: -177.508807 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -581.990699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990699 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -182.186 Base-Backbone interact. energy: 0.391 local terms energy: -178.673559 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -24.670 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -555.192240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.192240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192240 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.329 local terms energy: -163.940871 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -537.627382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.627382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.627382 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -148.142 Base-Backbone interact. energy: 0.491 local terms energy: -168.614125 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -422.457826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.457826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.457826 (E_RNA) where: Base-Base interactions energy: -292.210 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.426 local terms energy: -129.821187 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -411.905056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.905056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.905056 (E_RNA) where: Base-Base interactions energy: -281.936 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.159 local terms energy: -129.809663 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -28.021 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: 341 Temperature: 1.350000 Total energy: -395.632450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.632450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.632450 (E_RNA) where: Base-Base interactions energy: -259.835 where: short stacking energy: -102.822 Base-Backbone interact. energy: -1.078 local terms energy: -134.719504 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -600.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.166349 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -170.795 Base-Backbone interact. energy: -1.633 local terms energy: -175.308987 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -595.551988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551988 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.192 local terms energy: -187.858549 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -26.968 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -583.856810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.856810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856810 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -181.690 Base-Backbone interact. energy: -0.703 local terms energy: -175.210833 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -54.900 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: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -580.673327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673327 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -165.211 Base-Backbone interact. energy: 0.221 local terms energy: -175.062405 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -49.990 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -557.624649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624649 (E_RNA) where: Base-Base interactions energy: -388.406 where: short stacking energy: -171.800 Base-Backbone interact. energy: -1.408 local terms energy: -167.810106 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -560.184037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184037 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.074 local terms energy: -151.330143 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -47.495 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -533.988224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.988224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988224 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.574 local terms energy: -159.470109 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -46.137 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -415.636719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.636719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.636719 (E_RNA) where: Base-Base interactions energy: -278.184 where: short stacking energy: -131.101 Base-Backbone interact. energy: -1.111 local terms energy: -136.342054 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -30.049 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -410.253093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.253093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253093 (E_RNA) where: Base-Base interactions energy: -270.548 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.504 local terms energy: -139.201308 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -406.645121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.645121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.645121 (E_RNA) where: Base-Base interactions energy: -270.988 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.654 local terms energy: -135.002740 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -614.434460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.434460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.434460 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.159 local terms energy: -180.829178 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -604.730462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730462 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -191.727 Base-Backbone interact. energy: -0.137 local terms energy: -189.133614 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -31.872 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -575.749693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749693 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -175.709 Base-Backbone interact. energy: 0.863 local terms energy: -164.241854 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -589.609334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.609334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609334 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.625 local terms energy: -177.798773 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -565.574424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.574424 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.041 local terms energy: -164.666780 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.676 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -568.807776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807776 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.032 local terms energy: -160.836027 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -26.274 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -522.875778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.875778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875778 (E_RNA) where: Base-Base interactions energy: -364.590 where: short stacking energy: -150.995 Base-Backbone interact. energy: -1.474 local terms energy: -156.811983 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -424.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.657020 (E_RNA) where: Base-Base interactions energy: -272.293 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.279 local terms energy: -152.084793 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -419.899213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.899213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.899213 (E_RNA) where: Base-Base interactions energy: -279.585 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.151 local terms energy: -140.164129 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -395.459451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.459451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.459451 (E_RNA) where: Base-Base interactions energy: -259.746 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.136 local terms energy: -135.578383 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -618.198576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.198576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.198576 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -174.961 Base-Backbone interact. energy: -1.168 local terms energy: -176.679949 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.002 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -591.692963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692963 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.422 local terms energy: -189.959329 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -47.597 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -568.274177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.274177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.274177 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.149 local terms energy: -174.082911 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -22.903 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -574.467411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467411 (E_RNA) where: Base-Base interactions energy: -397.102 where: short stacking energy: -155.353 Base-Backbone interact. energy: -1.018 local terms energy: -176.347160 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.694 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -570.183713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.183713 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -160.229 Base-Backbone interact. energy: 0.259 local terms energy: -169.290649 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -51.337 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -567.888104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.888104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.888104 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.134 local terms energy: -169.311895 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -495.465051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.465051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.465051 (E_RNA) where: Base-Base interactions energy: -337.324 where: short stacking energy: -129.454 Base-Backbone interact. energy: -1.171 local terms energy: -156.969877 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -410.968131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.968131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.968131 (E_RNA) where: Base-Base interactions energy: -277.222 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.939 local terms energy: -132.807708 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.929 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -396.841915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.841915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.841915 (E_RNA) where: Base-Base interactions energy: -271.868 where: short stacking energy: -120.303 Base-Backbone interact. energy: -0.458 local terms energy: -124.516201 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -398.854977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.854977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.854977 (E_RNA) where: Base-Base interactions energy: -269.238 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.844 local terms energy: -128.773103 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -627.847787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.847787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.847787 (E_RNA) where: Base-Base interactions energy: -447.642 where: short stacking energy: -188.108 Base-Backbone interact. energy: -0.636 local terms energy: -179.569886 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.449 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: 345 Temperature: 0.950000 Total energy: -592.689722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.689722 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.788 local terms energy: -187.817330 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -575.566090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.566090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566090 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.249 local terms energy: -166.907172 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -47.137 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -588.402358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402358 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.709 local terms energy: -164.443362 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -25.599 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -567.094690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.094690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094690 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -156.932 Base-Backbone interact. energy: 0.495 local terms energy: -176.544131 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -27.812 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -508.134085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134085 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.052 local terms energy: -152.947284 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -548.143578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.143578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.143578 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.135 local terms energy: -161.276093 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.618 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: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -415.617058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.617058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.617058 (E_RNA) where: Base-Base interactions energy: -279.830 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.825 local terms energy: -134.962786 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -381.932775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.932775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932775 (E_RNA) where: Base-Base interactions energy: -253.586 where: short stacking energy: -104.719 Base-Backbone interact. energy: -2.914 local terms energy: -125.432421 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -21.451 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -394.574199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.574199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.574199 (E_RNA) where: Base-Base interactions energy: -266.570 where: short stacking energy: -111.985 Base-Backbone interact. energy: 0.175 local terms energy: -128.178492 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -613.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.152723 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -178.882 Base-Backbone interact. energy: -0.051 local terms energy: -187.936275 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -52.646 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -594.562578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562578 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -183.604 Base-Backbone interact. energy: -0.585 local terms energy: -176.951454 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -57.730 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -585.957413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.957413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957413 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -177.181 Base-Backbone interact. energy: -0.127 local terms energy: -183.536699 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -563.279396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279396 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.234 local terms energy: -172.534343 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.842 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -541.023307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.023307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.023307 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.256 local terms energy: -164.548358 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -554.776672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776672 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -152.069 Base-Backbone interact. energy: -1.347 local terms energy: -157.076663 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -539.117521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.117521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117521 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -147.508 Base-Backbone interact. energy: -1.177 local terms energy: -162.920046 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -425.523196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.523196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.523196 (E_RNA) where: Base-Base interactions energy: -283.813 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.041 local terms energy: -141.668683 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -32.659 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -420.641591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.641591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.641591 (E_RNA) where: Base-Base interactions energy: -277.114 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.207 local terms energy: -143.320973 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -28.207 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -352.678635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.678635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.678635 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -91.941 Base-Backbone interact. energy: 0.083 local terms energy: -125.531538 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -17.939 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -599.586717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.586717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.586717 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -180.122 Base-Backbone interact. energy: -0.077 local terms energy: -174.022193 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -23.020 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: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -595.897483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.897483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897483 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.029 local terms energy: -180.394847 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -580.487164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.487164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487164 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.577 local terms energy: -180.376221 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -574.530529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530529 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.038 local terms energy: -176.017700 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -566.089990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.089990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089990 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.941 local terms energy: -179.000942 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -558.809506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809506 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -159.726 Base-Backbone interact. energy: -1.142 local terms energy: -164.238973 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -535.368031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.368031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.368031 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.548 local terms energy: -154.967922 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -424.573841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.573841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.573841 (E_RNA) where: Base-Base interactions energy: -285.364 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.216 local terms energy: -138.993973 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -403.679325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.679325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.679325 (E_RNA) where: Base-Base interactions energy: -273.073 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.765 local terms energy: -129.841655 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -26.779 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: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -386.834778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.834778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.834778 (E_RNA) where: Base-Base interactions energy: -263.981 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.384 local terms energy: -122.470335 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -616.074902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.074902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.074902 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -178.546 Base-Backbone interact. energy: -0.510 local terms energy: -193.325134 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -56.788 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: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -607.114134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.114134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.114134 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -176.721 Base-Backbone interact. energy: -0.113 local terms energy: -173.833576 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -580.310670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310670 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.355 local terms energy: -182.575580 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.280 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -574.277285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277285 (E_RNA) where: Base-Base interactions energy: -405.827 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.609 local terms energy: -167.841050 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -555.345333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.345333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345333 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.410 local terms energy: -161.365566 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -49.386 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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -557.142204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142204 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.096 local terms energy: -171.656574 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -522.061973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.061973 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.508 local terms energy: -154.945468 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -437.362878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.362878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.362878 (E_RNA) where: Base-Base interactions energy: -304.026 where: short stacking energy: -131.594 Base-Backbone interact. energy: -0.313 local terms energy: -133.024119 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -394.303820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.303820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.303820 (E_RNA) where: Base-Base interactions energy: -250.566 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.221 local terms energy: -143.516992 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -423.836096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.836096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.836096 (E_RNA) where: Base-Base interactions energy: -305.479 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.949 local terms energy: -117.408504 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -602.100462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100462 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.525 local terms energy: -186.085170 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -599.548609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.548609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.548609 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -182.043 Base-Backbone interact. energy: -0.504 local terms energy: -171.526212 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -22.040 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -588.618641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618641 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -178.392 Base-Backbone interact. energy: -0.007 local terms energy: -182.895886 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -22.433 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.097993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097993 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.266 local terms energy: -179.831042 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -559.797193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797193 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.619 local terms energy: -165.561404 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -46.097 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -555.872115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872115 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.714 local terms energy: -160.525699 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -556.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961224 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.127 local terms energy: -167.187933 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -19.817 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: 349 Temperature: 1.250000 Total energy: -418.638755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.638755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638755 (E_RNA) where: Base-Base interactions energy: -273.928 where: short stacking energy: -119.144 Base-Backbone interact. energy: 0.139 local terms energy: -144.850388 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -29.941 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: 349 Temperature: 1.300000 Total energy: -407.148584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.148584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.148584 (E_RNA) where: Base-Base interactions energy: -278.628 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.032 local terms energy: -128.489229 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -27.893 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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -404.778706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.778706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.778706 (E_RNA) where: Base-Base interactions energy: -268.996 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.976 local terms energy: -134.806236 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.056658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.056658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.056658 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -178.051 Base-Backbone interact. energy: -0.688 local terms energy: -182.366055 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.001 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -591.487821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487821 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.346 local terms energy: -179.436276 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -599.053315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.053315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.053315 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -178.897 Base-Backbone interact. energy: -0.004 local terms energy: -180.599120 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -570.629804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629804 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -173.018 Base-Backbone interact. energy: 0.213 local terms energy: -180.408983 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -551.163069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.163069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163069 (E_RNA) where: Base-Base interactions energy: -389.383 where: short stacking energy: -150.099 Base-Backbone interact. energy: 0.626 local terms energy: -162.406242 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -552.843533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843533 (E_RNA) where: Base-Base interactions energy: -382.869 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.809 local terms energy: -169.165191 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -525.401408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.401408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.401408 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -143.638 Base-Backbone interact. energy: 1.516 local terms energy: -154.074739 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -43.830 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: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -414.360929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.360929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.360929 (E_RNA) where: Base-Base interactions energy: -281.683 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.330 local terms energy: -132.347839 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -25.836 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -411.280373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.280373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.280373 (E_RNA) where: Base-Base interactions energy: -275.716 where: short stacking energy: -120.932 Base-Backbone interact. energy: 0.476 local terms energy: -136.040830 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -31.339 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -390.879828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.879828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.879828 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -104.462 Base-Backbone interact. energy: -0.212 local terms energy: -133.440328 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -27.947 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -618.659584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.659584 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -174.508 Base-Backbone interact. energy: -0.005 local terms energy: -184.618858 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -594.548746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548746 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -182.167 Base-Backbone interact. energy: -0.210 local terms energy: -173.514314 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -55.536 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: 351 Temperature: 1.000000 Total energy: -593.524907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.524907 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -181.963 Base-Backbone interact. energy: -0.663 local terms energy: -177.238478 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -575.608103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608103 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.001 local terms energy: -175.371622 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -564.254889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.254889 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -160.022 Base-Backbone interact. energy: 1.197 local terms energy: -173.071379 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -545.219597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.219597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.219597 (E_RNA) where: Base-Base interactions energy: -388.940 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.482 local terms energy: -155.798122 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -40.949 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -534.734217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.734217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.734217 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.919 local terms energy: -153.127742 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -43.698 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -426.324977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.324977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.324977 (E_RNA) where: Base-Base interactions energy: -285.545 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.023 local terms energy: -140.756792 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -434.010779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.010779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.010779 (E_RNA) where: Base-Base interactions energy: -295.352 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.861 local terms energy: -137.798390 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -397.961816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.961816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.961816 (E_RNA) where: Base-Base interactions energy: -279.295 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.455 local terms energy: -118.212214 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -611.273648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.273648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273648 (E_RNA) where: Base-Base interactions energy: -422.497 where: short stacking energy: -183.107 Base-Backbone interact. energy: -0.622 local terms energy: -188.154726 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.230056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230056 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.046 local terms energy: -181.563133 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -25.542 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -586.917114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917114 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -178.561 Base-Backbone interact. energy: -0.391 local terms energy: -176.283477 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -54.059 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -581.958314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.958314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.958314 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -165.159 Base-Backbone interact. energy: 1.390 local terms energy: -167.029026 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.363 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: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -561.948923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948923 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.132 local terms energy: -177.559401 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -558.426417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.426417 (E_RNA) where: Base-Base interactions energy: -391.896 where: short stacking energy: -155.216 Base-Backbone interact. energy: -1.495 local terms energy: -165.034822 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -529.542316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.542316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542316 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -149.293 Base-Backbone interact. energy: -1.557 local terms energy: -157.864355 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -44.755 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -422.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.213413 (E_RNA) where: Base-Base interactions energy: -286.542 where: short stacking energy: -125.047 Base-Backbone interact. energy: 0.110 local terms energy: -135.781133 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -425.303849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.303849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.303849 (E_RNA) where: Base-Base interactions energy: -303.472 where: short stacking energy: -119.404 Base-Backbone interact. energy: 0.966 local terms energy: -122.797289 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -413.310997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.310997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.310997 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -117.669 Base-Backbone interact. energy: -1.034 local terms energy: -143.404632 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -25.022 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -612.352099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.352099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.352099 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -180.169 Base-Backbone interact. energy: -0.007 local terms energy: -176.720782 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -592.138842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138842 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.359 local terms energy: -181.265483 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -28.077 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -596.561010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561010 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -177.369 Base-Backbone interact. energy: -0.060 local terms energy: -166.564514 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -52.727 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: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -598.336275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336275 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.320 local terms energy: -181.570538 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -56.081 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -550.545320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.545320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545320 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.295 local terms energy: -168.087793 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -565.047380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.047380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047380 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -157.144 Base-Backbone interact. energy: -1.317 local terms energy: -174.495467 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -530.200965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.200965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.200965 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.508 local terms energy: -157.744314 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -415.600549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.600549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.600549 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -122.324 Base-Backbone interact. energy: 0.229 local terms energy: -136.976636 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -413.093795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.093795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.093795 (E_RNA) where: Base-Base interactions energy: -284.398 where: short stacking energy: -119.665 Base-Backbone interact. energy: 2.710 local terms energy: -131.405260 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -382.066057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.066057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.066057 (E_RNA) where: Base-Base interactions energy: -257.769 where: short stacking energy: -104.069 Base-Backbone interact. energy: -1.023 local terms energy: -123.273930 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -614.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108098 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -179.128 Base-Backbone interact. energy: -0.013 local terms energy: -183.397695 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -611.150205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.150205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.150205 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.043 local terms energy: -183.289459 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -592.972482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.972482 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -173.275 Base-Backbone interact. energy: 0.198 local terms energy: -179.829883 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -55.388 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -572.994181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994181 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.353 local terms energy: -170.624916 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -564.856733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856733 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.871 local terms energy: -168.662967 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.225 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: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -541.848681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.848681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.848681 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.290 local terms energy: -163.812950 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -544.695250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.695250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695250 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.572 local terms energy: -169.287378 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -402.318346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.318346 (E_RNA) where: Base-Base interactions energy: -280.750 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.103 local terms energy: -121.465294 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.463 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -416.127194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.127194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.127194 (E_RNA) where: Base-Base interactions energy: -282.551 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.328 local terms energy: -133.248347 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -391.806581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.806581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.806581 (E_RNA) where: Base-Base interactions energy: -259.068 where: short stacking energy: -121.449 Base-Backbone interact. energy: -0.784 local terms energy: -131.955304 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -619.833057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.833057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.833057 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -177.856 Base-Backbone interact. energy: -0.498 local terms energy: -181.346715 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -19.210 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -598.675230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675230 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -179.946 Base-Backbone interact. energy: -0.048 local terms energy: -180.757266 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -578.410142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410142 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.063 local terms energy: -179.399281 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -27.879 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: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -577.160584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160584 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.181 local terms energy: -164.331830 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -575.902033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902033 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.055 local terms energy: -175.853284 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.821 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -540.056913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.056913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056913 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -157.395 Base-Backbone interact. energy: -1.213 local terms energy: -162.660404 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -525.917412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.917412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917412 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.016 local terms energy: -153.750259 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -414.759991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.759991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.759991 (E_RNA) where: Base-Base interactions energy: -273.424 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.295 local terms energy: -141.040813 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -397.545859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.545859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.545859 (E_RNA) where: Base-Base interactions energy: -277.206 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.978 local terms energy: -119.361907 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -27.910 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -382.201439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.201439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201439 (E_RNA) where: Base-Base interactions energy: -255.934 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.623 local terms energy: -125.644593 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -607.833097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.833097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.833097 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -176.769 Base-Backbone interact. energy: 1.616 local terms energy: -181.920948 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.226 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -587.425558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425558 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.902 local terms energy: -183.456527 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -21.942 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -576.154098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154098 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.184 local terms energy: -185.092593 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -28.699 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.113229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113229 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.652 local terms energy: -172.235430 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -569.212094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.212094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212094 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.124 local terms energy: -170.543400 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -48.739 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -564.171703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.171703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.171703 (E_RNA) where: Base-Base interactions energy: -394.519 where: short stacking energy: -163.023 Base-Backbone interact. energy: -1.190 local terms energy: -168.462784 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -45.724 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -541.480809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.480809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480809 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.743 local terms energy: -166.179831 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -429.266102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.266102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.266102 (E_RNA) where: Base-Base interactions energy: -292.545 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.598 local terms energy: -136.122995 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -25.340 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -391.865402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.865402 (E_RNA) where: Base-Base interactions energy: -260.868 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.561 local terms energy: -130.436426 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -25.952 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -379.411218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.411218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.411218 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.406 local terms energy: -135.929676 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -23.274 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -614.574133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.574133 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.624 local terms energy: -185.023599 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -597.375093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.375093 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.064 local terms energy: -176.336947 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -560.386491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.386491 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.378 local terms energy: -163.544511 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -583.179874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179874 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.191 local terms energy: -169.312858 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -576.813286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.813286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813286 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.190 local terms energy: -167.854582 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -16.965 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -555.938418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.938418 (E_RNA) where: Base-Base interactions energy: -378.410 where: short stacking energy: -157.205 Base-Backbone interact. energy: -1.785 local terms energy: -175.743537 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -544.941125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.941125 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.577 local terms energy: -163.368273 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -414.033720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.033720 (E_RNA) where: Base-Base interactions energy: -285.912 where: short stacking energy: -125.113 Base-Backbone interact. energy: 1.240 local terms energy: -129.361498 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -412.222369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.222369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.222369 (E_RNA) where: Base-Base interactions energy: -278.180 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.105 local terms energy: -133.938274 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -31.785 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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -361.135554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.135554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.135554 (E_RNA) where: Base-Base interactions energy: -244.322 where: short stacking energy: -115.300 Base-Backbone interact. energy: 1.335 local terms energy: -118.149277 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -611.175074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.175074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.175074 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -164.893 Base-Backbone interact. energy: -1.020 local terms energy: -190.924470 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -50.020 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -608.562360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.562360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562360 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.358 local terms energy: -181.945509 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -28.899 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.177771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177771 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.625 local terms energy: -174.135196 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -560.493873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.493873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.493873 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.360 local terms energy: -163.449242 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -47.004 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -565.558429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558429 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.332 local terms energy: -168.248647 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -22.826 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -561.467084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.467084 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.783 local terms energy: -178.173111 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -540.748992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748992 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.109 local terms energy: -160.592800 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -412.923693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.923693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.923693 (E_RNA) where: Base-Base interactions energy: -272.035 where: short stacking energy: -122.847 Base-Backbone interact. energy: 3.119 local terms energy: -144.007977 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -466.217941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.217941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.217941 (E_RNA) where: Base-Base interactions energy: -334.575 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.975 local terms energy: -130.667118 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -369.891301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.891301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.891301 (E_RNA) where: Base-Base interactions energy: -242.469 where: short stacking energy: -104.706 Base-Backbone interact. energy: 0.023 local terms energy: -127.445002 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -625.501986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.501986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.501986 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.143 local terms energy: -180.047755 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -586.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200043 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.392 local terms energy: -169.891356 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -28.280 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -588.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418684 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -179.583 Base-Backbone interact. energy: -0.788 local terms energy: -166.480637 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -565.818594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.818594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818594 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -174.045 Base-Backbone interact. energy: 0.970 local terms energy: -161.801760 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -572.822495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822495 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.005 local terms energy: -173.644864 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -544.838618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838618 (E_RNA) where: Base-Base interactions energy: -382.527 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.405 local terms energy: -161.906321 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.825 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -544.741719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.741719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741719 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.619 local terms energy: -168.313387 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.793 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -424.374344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.374344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.374344 (E_RNA) where: Base-Base interactions energy: -290.097 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.022 local terms energy: -134.255229 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -409.143174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.143174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.143174 (E_RNA) where: Base-Base interactions energy: -282.792 where: short stacking energy: -109.119 Base-Backbone interact. energy: -1.063 local terms energy: -125.287628 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -29.393 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -391.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.006520 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -112.063 Base-Backbone interact. energy: -1.187 local terms energy: -125.921803 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -620.265269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.265269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.265269 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.043 local terms energy: -184.521301 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.728 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: 360 Temperature: 0.950000 Total energy: -598.958645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.958645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958645 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -174.405 Base-Backbone interact. energy: 0.873 local terms energy: -183.155027 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -601.877483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877483 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.534 local terms energy: -175.671973 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -572.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.415249 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.053 local terms energy: -165.021564 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -567.200244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200244 (E_RNA) where: Base-Base interactions energy: -399.407 where: short stacking energy: -161.801 Base-Backbone interact. energy: -1.805 local terms energy: -165.987524 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -560.256422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256422 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -152.309 Base-Backbone interact. energy: -1.067 local terms energy: -164.385410 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -544.363735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.363735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363735 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.242 local terms energy: -156.006744 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -419.446680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.446680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.446680 (E_RNA) where: Base-Base interactions energy: -285.078 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.055 local terms energy: -134.313832 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -411.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.847817 (E_RNA) where: Base-Base interactions energy: -283.923 where: short stacking energy: -128.372 Base-Backbone interact. energy: -0.123 local terms energy: -127.801336 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -378.633209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.633209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.633209 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -115.364 Base-Backbone interact. energy: 0.533 local terms energy: -120.602508 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -609.235093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235093 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.408 local terms energy: -188.918648 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -50.479 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.376813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376813 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -174.622 Base-Backbone interact. energy: -1.538 local terms energy: -181.327537 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.071 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: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -582.491150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.491150 (E_RNA) where: Base-Base interactions energy: -408.309 where: short stacking energy: -164.428 Base-Backbone interact. energy: 1.053 local terms energy: -175.235005 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -576.454819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.454819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454819 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.289 local terms energy: -165.028624 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -25.425 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: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -568.763361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763361 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -163.972 Base-Backbone interact. energy: 0.348 local terms energy: -178.338192 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -48.307 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -559.402675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402675 (E_RNA) where: Base-Base interactions energy: -398.114 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.547 local terms energy: -160.741329 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -45.922 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: 361 Temperature: 1.200000 Total energy: -547.885128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.885128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.885128 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -156.375 Base-Backbone interact. energy: 1.271 local terms energy: -161.310509 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -413.916719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.916719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.916719 (E_RNA) where: Base-Base interactions energy: -279.457 where: short stacking energy: -131.316 Base-Backbone interact. energy: -0.187 local terms energy: -134.272465 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -410.883080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.883080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.883080 (E_RNA) where: Base-Base interactions energy: -275.717 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.404 local terms energy: -134.761815 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -359.171145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.171145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.171145 (E_RNA) where: Base-Base interactions energy: -241.600 where: short stacking energy: -102.057 Base-Backbone interact. energy: 0.113 local terms energy: -117.684317 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -21.383 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -612.571080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571080 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -176.336 Base-Backbone interact. energy: -0.574 local terms energy: -187.340101 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -53.083 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -604.508392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.508392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508392 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.519 local terms energy: -183.800188 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -49.517 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -592.368967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.368967 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.733 local terms energy: -177.389286 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -572.300782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.300782 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.633 local terms energy: -175.860527 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -580.153134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.153134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153134 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.605 local terms energy: -169.257393 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -555.295017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.295017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.295017 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.209 local terms energy: -168.209217 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -45.416 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: 362 Temperature: 1.200000 Total energy: -538.030020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.030020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.030020 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.048 local terms energy: -148.014328 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -433.043406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.043406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.043406 (E_RNA) where: Base-Base interactions energy: -290.218 where: short stacking energy: -121.704 Base-Backbone interact. energy: -2.433 local terms energy: -140.393024 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -407.768471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.768471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.768471 (E_RNA) where: Base-Base interactions energy: -278.195 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.191 local terms energy: -129.382242 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -359.059332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.059332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.059332 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -103.022 Base-Backbone interact. energy: -0.548 local terms energy: -123.658324 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -20.435 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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -610.944116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.944116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.944116 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -187.657 Base-Backbone interact. energy: -0.719 local terms energy: -189.546256 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -58.359 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -599.195551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195551 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -165.267 Base-Backbone interact. energy: 0.990 local terms energy: -182.084840 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.118 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -586.343282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.343282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.343282 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -168.416 Base-Backbone interact. energy: 1.511 local terms energy: -177.874889 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -586.653868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653868 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -162.017 Base-Backbone interact. energy: 1.737 local terms energy: -180.403735 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -575.646392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646392 (E_RNA) where: Base-Base interactions energy: -394.016 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.826 local terms energy: -180.804568 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -557.803417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803417 (E_RNA) where: Base-Base interactions energy: -391.926 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.007 local terms energy: -165.870999 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -52.682 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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -555.849900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849900 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.367 local terms energy: -162.310090 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.444 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -420.537133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.537133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.537133 (E_RNA) where: Base-Base interactions energy: -276.428 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.417 local terms energy: -143.692137 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -33.322 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -421.350512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.350512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.350512 (E_RNA) where: Base-Base interactions energy: -290.187 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.712 local terms energy: -130.451793 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -380.525918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.525918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.525918 (E_RNA) where: Base-Base interactions energy: -248.446 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.978 local terms energy: -131.102003 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -596.573746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573746 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -177.675 Base-Backbone interact. energy: 2.122 local terms energy: -181.647753 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.802 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -601.460658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.460658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460658 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.121 local terms energy: -189.500529 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -592.367952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367952 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.087 local terms energy: -175.938337 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -22.574 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -588.810351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810351 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -174.600 Base-Backbone interact. energy: -1.299 local terms energy: -173.554095 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -557.974172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974172 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -166.747 Base-Backbone interact. energy: 0.740 local terms energy: -159.116332 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -552.216799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216799 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.912 local terms energy: -158.122256 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -45.666 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -535.550820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550820 (E_RNA) where: Base-Base interactions energy: -380.212 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.597 local terms energy: -154.741621 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -425.766850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.766850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.766850 (E_RNA) where: Base-Base interactions energy: -291.362 where: short stacking energy: -122.911 Base-Backbone interact. energy: -0.082 local terms energy: -134.322063 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -28.823 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: 364 Temperature: 1.300000 Total energy: -405.722933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.722933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.722933 (E_RNA) where: Base-Base interactions energy: -267.682 where: short stacking energy: -112.130 Base-Backbone interact. energy: -1.621 local terms energy: -136.419326 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -392.374692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.374692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.374692 (E_RNA) where: Base-Base interactions energy: -269.183 where: short stacking energy: -116.729 Base-Backbone interact. energy: 0.076 local terms energy: -123.267566 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -610.675559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.675559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.675559 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.019 local terms energy: -172.136261 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -606.076747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076747 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.502 local terms energy: -192.254396 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -53.726 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: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -584.466742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.466742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466742 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.555 local terms energy: -166.882005 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.684256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684256 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -177.340 Base-Backbone interact. energy: -1.417 local terms energy: -176.386726 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.934 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -595.826862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.826862 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.520 local terms energy: -179.782174 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.674 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -524.677638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677638 (E_RNA) where: Base-Base interactions energy: -361.111 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.195 local terms energy: -163.371516 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -541.226097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.226097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.226097 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.598 local terms energy: -154.437320 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -414.038721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.038721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038721 (E_RNA) where: Base-Base interactions energy: -275.660 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.882 local terms energy: -137.496208 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -430.611835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.611835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.611835 (E_RNA) where: Base-Base interactions energy: -302.605 where: short stacking energy: -127.747 Base-Backbone interact. energy: 1.240 local terms energy: -129.246601 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -391.003708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.003708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.003708 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.569 local terms energy: -136.006882 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -606.614576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614576 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.174 local terms energy: -190.949177 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117638 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -181.016 Base-Backbone interact. energy: -0.161 local terms energy: -179.438904 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -52.616 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -591.589278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589278 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.824 local terms energy: -173.515045 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.309 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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -573.265436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265436 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.247 local terms energy: -185.908593 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -613.449040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.449040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449040 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -184.146 Base-Backbone interact. energy: -0.491 local terms energy: -171.220191 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -545.424220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.424220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424220 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -157.158 Base-Backbone interact. energy: -1.206 local terms energy: -165.056522 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -534.188398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.188398 (E_RNA) where: Base-Base interactions energy: -378.683 where: short stacking energy: -144.355 Base-Backbone interact. energy: 0.474 local terms energy: -155.979170 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -43.024 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: 366 Temperature: 1.250000 Total energy: -408.780623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.780623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.780623 (E_RNA) where: Base-Base interactions energy: -264.901 where: short stacking energy: -120.482 Base-Backbone interact. energy: -1.333 local terms energy: -142.546931 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -416.948870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.948870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.948870 (E_RNA) where: Base-Base interactions energy: -284.321 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.272 local terms energy: -132.355618 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -408.819655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.819655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.819655 (E_RNA) where: Base-Base interactions energy: -271.953 where: short stacking energy: -112.226 Base-Backbone interact. energy: -2.028 local terms energy: -134.838086 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -606.767534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767534 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -170.121 Base-Backbone interact. energy: 3.645 local terms energy: -180.252073 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -29.322 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: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -596.684800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.684800 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -182.168 Base-Backbone interact. energy: -0.418 local terms energy: -171.639832 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -586.300822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.300822 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.214 local terms energy: -172.950604 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.948 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: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -583.184555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.184555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.184555 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -175.646 Base-Backbone interact. energy: 1.576 local terms energy: -182.033390 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -53.726 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -591.122356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.122356 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -171.822 Base-Backbone interact. energy: -1.430 local terms energy: -163.608240 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -51.781 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -550.827475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827475 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.103 local terms energy: -158.359768 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -539.456115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.456115 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.908 local terms energy: -175.997723 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -394.718413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.718413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.718413 (E_RNA) where: Base-Base interactions energy: -266.448 where: short stacking energy: -104.389 Base-Backbone interact. energy: -0.363 local terms energy: -127.907302 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -426.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.231712 (E_RNA) where: Base-Base interactions energy: -281.728 where: short stacking energy: -125.137 Base-Backbone interact. energy: 0.078 local terms energy: -144.581571 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -403.941745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.941745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.941745 (E_RNA) where: Base-Base interactions energy: -282.401 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.675 local terms energy: -120.865621 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -605.801375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.801375 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -179.601 Base-Backbone interact. energy: -0.761 local terms energy: -184.755311 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -29.667 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -609.458931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.458931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.458931 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.521 local terms energy: -182.974155 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -592.688898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688898 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -183.882 Base-Backbone interact. energy: 1.329 local terms energy: -167.691924 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -578.226269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226269 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.554 local terms energy: -166.444267 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -570.915863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915863 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.361 local terms energy: -166.298703 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -567.107172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107172 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.236 local terms energy: -184.513445 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -565.139520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139520 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.351 local terms energy: -178.231096 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -419.839917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.839917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.839917 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -130.101 Base-Backbone interact. energy: 0.996 local terms energy: -136.722134 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -413.751823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.751823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.751823 (E_RNA) where: Base-Base interactions energy: -277.108 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.330 local terms energy: -136.313041 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -398.699382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.699382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.699382 (E_RNA) where: Base-Base interactions energy: -253.581 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.154 local terms energy: -144.964157 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -614.366576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.366576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.366576 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -188.160 Base-Backbone interact. energy: -0.287 local terms energy: -193.151208 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -597.592408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.592408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.592408 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -182.438 Base-Backbone interact. energy: -0.023 local terms energy: -180.494959 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.437729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437729 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.827 local terms energy: -178.586179 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.787 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: 369 Temperature: 1.050000 Total energy: -572.199436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.199436 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -163.209 Base-Backbone interact. energy: 0.526 local terms energy: -160.818629 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -564.889049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889049 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.439 local terms energy: -169.500708 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -51.586 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -568.092332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.092332 (E_RNA) where: Base-Base interactions energy: -406.198 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.419 local terms energy: -161.475874 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -549.274738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274738 (E_RNA) where: Base-Base interactions energy: -390.095 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.249 local terms energy: -158.930030 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -433.398563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.398563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.398563 (E_RNA) where: Base-Base interactions energy: -303.201 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.374 local terms energy: -129.823388 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -380.314755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.314755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314755 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -104.836 Base-Backbone interact. energy: -0.045 local terms energy: -126.011376 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -408.778432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.778432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.778432 (E_RNA) where: Base-Base interactions energy: -281.198 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.728 local terms energy: -126.852733 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -612.812991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.812991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812991 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.081 local terms energy: -182.206496 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -608.893152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893152 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -178.680 Base-Backbone interact. energy: -2.058 local terms energy: -190.028947 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -60.517 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -577.676622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676622 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -169.809 Base-Backbone interact. energy: 1.543 local terms energy: -182.577287 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -577.213865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.213865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213865 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -163.781 Base-Backbone interact. energy: -1.482 local terms energy: -177.002296 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -22.256 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -547.745751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.745751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745751 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -151.886 Base-Backbone interact. energy: 0.563 local terms energy: -167.683396 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -39.047 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -523.945552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.945552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.945552 (E_RNA) where: Base-Base interactions energy: -375.863 where: short stacking energy: -164.476 Base-Backbone interact. energy: -1.280 local terms energy: -146.803014 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -548.546106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.546106 (E_RNA) where: Base-Base interactions energy: -381.270 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.020 local terms energy: -167.255319 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -48.404 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: 370 Temperature: 1.250000 Total energy: -419.471576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.471576 (E_RNA) where: Base-Base interactions energy: -285.392 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.667 local terms energy: -133.412526 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.974 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -385.534874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.534874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.534874 (E_RNA) where: Base-Base interactions energy: -255.457 where: short stacking energy: -104.562 Base-Backbone interact. energy: -0.365 local terms energy: -129.712698 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -415.996857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.996857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.996857 (E_RNA) where: Base-Base interactions energy: -282.060 where: short stacking energy: -114.553 Base-Backbone interact. energy: -1.725 local terms energy: -132.211163 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -28.497 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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -623.570996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.570996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.570996 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.427 local terms energy: -192.227616 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -604.277579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.277579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277579 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -187.396 Base-Backbone interact. energy: -0.054 local terms energy: -186.197812 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -54.346 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -589.262737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.262737 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -164.871 Base-Backbone interact. energy: 0.086 local terms energy: -183.882111 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -48.906 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -578.228892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.228892 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.839 local terms energy: -171.521729 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -567.780998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780998 (E_RNA) where: Base-Base interactions energy: -402.084 where: short stacking energy: -168.846 Base-Backbone interact. energy: -2.231 local terms energy: -163.466171 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -557.257767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257767 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.356 local terms energy: -165.557532 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -46.272 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -555.649695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649695 (E_RNA) where: Base-Base interactions energy: -388.232 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.031 local terms energy: -167.386426 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -417.121341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.121341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.121341 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.043 local terms energy: -147.413042 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -389.194131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.194131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.194131 (E_RNA) where: Base-Base interactions energy: -257.152 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.492 local terms energy: -131.550262 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -24.663 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -402.476993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.476993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.476993 (E_RNA) where: Base-Base interactions energy: -275.272 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.481 local terms energy: -126.724037 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -20.743 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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -603.585281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585281 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.663 local terms energy: -187.485853 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -48.325 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -599.981465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981465 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -179.755 Base-Backbone interact. energy: -0.110 local terms energy: -170.304607 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -582.892958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.892958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892958 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -163.090 Base-Backbone interact. energy: -2.006 local terms energy: -184.380227 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -583.448536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.448536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448536 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.009 local terms energy: -167.216627 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -561.204672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204672 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -152.804 Base-Backbone interact. energy: -1.134 local terms energy: -171.120088 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -45.918 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -544.486321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.486321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.486321 (E_RNA) where: Base-Base interactions energy: -383.179 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.373 local terms energy: -160.934298 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -550.561631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561631 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.983 local terms energy: -162.197317 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.747 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: 372 Temperature: 1.250000 Total energy: -432.010942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.010942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.010942 (E_RNA) where: Base-Base interactions energy: -285.072 where: short stacking energy: -122.356 Base-Backbone interact. energy: 0.401 local terms energy: -147.339911 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -389.946350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.946350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946350 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.367 local terms energy: -142.281988 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -390.201777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.201777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.201777 (E_RNA) where: Base-Base interactions energy: -260.918 where: short stacking energy: -115.936 Base-Backbone interact. energy: -0.197 local terms energy: -129.087404 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.870696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870696 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.969 local terms energy: -182.815493 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.105965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105965 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.315 local terms energy: -186.847000 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -577.204066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204066 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -162.572 Base-Backbone interact. energy: 0.404 local terms energy: -167.953966 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -576.254403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.254403 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.661 local terms energy: -159.165045 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -569.844543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844543 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -168.071 Base-Backbone interact. energy: 0.901 local terms energy: -173.569145 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -559.159752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159752 (E_RNA) where: Base-Base interactions energy: -408.189 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.615 local terms energy: -150.355323 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -42.477 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -498.923968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923968 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.217 local terms energy: -142.124828 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -42.375 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -397.648004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.648004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.648004 (E_RNA) where: Base-Base interactions energy: -255.068 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.312 local terms energy: -142.267776 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -25.456 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -427.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.188417 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.643 local terms energy: -136.588849 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -407.834031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.834031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.834031 (E_RNA) where: Base-Base interactions energy: -281.908 where: short stacking energy: -114.213 Base-Backbone interact. energy: 1.197 local terms energy: -127.123033 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.967382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.967382 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -182.605 Base-Backbone interact. energy: -0.035 local terms energy: -182.266341 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -52.370 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -577.891135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891135 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.050 local terms energy: -178.497703 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.477 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: 374 Temperature: 1.000000 Total energy: -582.251882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.251882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.251882 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -171.642 Base-Backbone interact. energy: 2.017 local terms energy: -167.573013 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.303 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -573.104703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.104703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.104703 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.975 local terms energy: -153.906167 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -571.573126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573126 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -174.698 Base-Backbone interact. energy: 0.176 local terms energy: -166.605149 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.652 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -547.682935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682935 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.015 local terms energy: -170.386208 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -528.386387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.386387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386387 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.630 local terms energy: -153.550511 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -412.186763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.186763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.186763 (E_RNA) where: Base-Base interactions energy: -268.245 where: short stacking energy: -115.955 Base-Backbone interact. energy: -1.267 local terms energy: -142.673888 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -452.053048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.053048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.053048 (E_RNA) where: Base-Base interactions energy: -302.795 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.468 local terms energy: -148.790683 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -410.408992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.408992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.408992 (E_RNA) where: Base-Base interactions energy: -279.651 where: short stacking energy: -120.475 Base-Backbone interact. energy: -1.624 local terms energy: -129.133652 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -606.848730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.848730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848730 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -178.872 Base-Backbone interact. energy: 0.233 local terms energy: -187.065809 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -26.620 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: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -591.792793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.792793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792793 (E_RNA) where: Base-Base interactions energy: -411.892 where: short stacking energy: -179.037 Base-Backbone interact. energy: -0.788 local terms energy: -179.112613 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -56.524 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -584.970177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970177 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.190 local terms energy: -173.593433 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -561.684074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684074 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.748 local terms energy: -151.603704 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -574.144730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144730 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -159.724 Base-Backbone interact. energy: 0.805 local terms energy: -179.069591 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -23.912 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -552.590619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.590619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590619 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.152 local terms energy: -155.463922 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -45.877 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -544.099853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.099853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.099853 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.259 local terms energy: -151.147661 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -404.618240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.618240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.618240 (E_RNA) where: Base-Base interactions energy: -279.382 where: short stacking energy: -134.196 Base-Backbone interact. energy: 0.186 local terms energy: -125.422123 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -395.044302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.044302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.044302 (E_RNA) where: Base-Base interactions energy: -261.136 where: short stacking energy: -105.725 Base-Backbone interact. energy: 0.682 local terms energy: -134.590165 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -19.299 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -382.350629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.350629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.350629 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -104.850 Base-Backbone interact. energy: -1.530 local terms energy: -129.433545 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -600.553609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.553609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553609 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -177.560 Base-Backbone interact. energy: -0.423 local terms energy: -189.903665 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -52.810 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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -600.986019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.986019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986019 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -168.718 Base-Backbone interact. energy: 0.407 local terms energy: -196.603671 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -584.808897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808897 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -159.688 Base-Backbone interact. energy: 0.271 local terms energy: -187.564821 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -569.275550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275550 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.136 local terms energy: -168.788972 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -572.121319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.121319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121319 (E_RNA) where: Base-Base interactions energy: -399.407 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.407 local terms energy: -172.306630 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -555.116819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.116819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116819 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.601 local terms energy: -160.953391 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -550.163443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.163443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163443 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.307 local terms energy: -157.794046 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.907 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -402.789725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.789725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.789725 (E_RNA) where: Base-Base interactions energy: -276.414 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.588 local terms energy: -125.787462 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -393.816862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.816862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.816862 (E_RNA) where: Base-Base interactions energy: -265.479 where: short stacking energy: -105.326 Base-Backbone interact. energy: -0.367 local terms energy: -127.971782 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -405.051499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.051499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.051499 (E_RNA) where: Base-Base interactions energy: -280.829 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.056 local terms energy: -124.166256 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -602.586115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.586115 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -174.795 Base-Backbone interact. energy: 0.198 local terms energy: -182.806994 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -52.312 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: 377 Temperature: 0.950000 Total energy: -599.441544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441544 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.203 local terms energy: -173.665954 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -573.468854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.468854 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.880 local terms energy: -164.028333 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -44.925 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -579.946579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946579 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -169.652 Base-Backbone interact. energy: -1.013 local terms energy: -174.514771 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -23.739 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -566.710240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710240 (E_RNA) where: Base-Base interactions energy: -401.698 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.985 local terms energy: -164.027537 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -556.199063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.199063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.199063 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.243 local terms energy: -172.235055 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -544.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917929 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.611 local terms energy: -156.238308 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.229 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -426.002669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.002669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.002669 (E_RNA) where: Base-Base interactions energy: -293.856 where: short stacking energy: -133.140 Base-Backbone interact. energy: -2.428 local terms energy: -129.718467 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -406.626242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.626242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.626242 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.339 local terms energy: -143.922632 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -391.664182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.664182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.664182 (E_RNA) where: Base-Base interactions energy: -271.311 where: short stacking energy: -100.855 Base-Backbone interact. energy: -0.129 local terms energy: -120.224548 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -602.692235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.692235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692235 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -182.638 Base-Backbone interact. energy: -0.055 local terms energy: -176.550811 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -596.917311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917311 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -176.726 Base-Backbone interact. energy: -0.309 local terms energy: -174.336975 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -53.373 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -578.598780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.598780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598780 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.124 local terms energy: -178.881906 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -584.862057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.862057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862057 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.637 local terms energy: -173.692508 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -51.109 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -557.499792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.499792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.499792 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.074 local terms energy: -164.171923 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -26.149 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -558.084891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.084891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084891 (E_RNA) where: Base-Base interactions energy: -397.523 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.428 local terms energy: -160.133842 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -549.876294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.876294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876294 (E_RNA) where: Base-Base interactions energy: -392.018 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.010 local terms energy: -157.849034 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -417.432460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.432460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.432460 (E_RNA) where: Base-Base interactions energy: -272.871 where: short stacking energy: -113.253 Base-Backbone interact. energy: -0.666 local terms energy: -143.895451 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -21.896 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: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -410.160409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.160409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.160409 (E_RNA) where: Base-Base interactions energy: -272.199 where: short stacking energy: -111.490 Base-Backbone interact. energy: -0.529 local terms energy: -137.432445 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -21.813 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -384.479378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.479378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.479378 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -114.946 Base-Backbone interact. energy: 2.125 local terms energy: -119.223859 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -607.510208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510208 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.018 local terms energy: -182.117464 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -52.866 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -589.347074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347074 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.317 local terms energy: -185.431946 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -52.447 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -591.666013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.666013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666013 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -186.087 Base-Backbone interact. energy: -0.243 local terms energy: -185.499426 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -571.764241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.764241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764241 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -158.990 Base-Backbone interact. energy: 0.512 local terms energy: -163.613389 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -21.796 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -557.544998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544998 (E_RNA) where: Base-Base interactions energy: -384.922 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.151 local terms energy: -172.472218 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -558.119982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.119982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.119982 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.584 local terms energy: -166.079889 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -550.525902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525902 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.518 local terms energy: -170.459631 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -27.221 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -420.681499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.681499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.681499 (E_RNA) where: Base-Base interactions energy: -279.175 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.126 local terms energy: -141.380491 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -398.368513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.368513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.368513 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.286 local terms energy: -134.761348 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -23.981 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -386.396325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.396325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.396325 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -114.499 Base-Backbone interact. energy: 0.259 local terms energy: -124.998643 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -598.220048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220048 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -179.605 Base-Backbone interact. energy: -1.183 local terms energy: -179.044145 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -585.650890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.650890 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -168.284 Base-Backbone interact. energy: 0.106 local terms energy: -170.933305 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -596.120371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120371 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.008 local terms energy: -193.509297 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -580.612475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612475 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -162.058 Base-Backbone interact. energy: -1.030 local terms energy: -160.758839 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -562.654315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.654315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654315 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.057 local terms energy: -161.644241 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -546.251174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.251174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251174 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.153 local terms energy: -163.874335 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.624 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -546.053542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.053542 (E_RNA) where: Base-Base interactions energy: -378.256 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.666 local terms energy: -167.132434 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -437.868783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.868783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.868783 (E_RNA) where: Base-Base interactions energy: -293.449 where: short stacking energy: -130.956 Base-Backbone interact. energy: -0.123 local terms energy: -144.296467 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -401.652650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.652650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.652650 (E_RNA) where: Base-Base interactions energy: -266.726 where: short stacking energy: -112.062 Base-Backbone interact. energy: -0.346 local terms energy: -134.580381 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -385.752564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.752564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.752564 (E_RNA) where: Base-Base interactions energy: -264.882 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.602 local terms energy: -120.269361 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -597.942189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.942189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942189 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -170.215 Base-Backbone interact. energy: 0.581 local terms energy: -191.314736 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -27.496 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -572.939143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939143 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.616 local terms energy: -165.696725 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -594.690987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690987 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -174.693 Base-Backbone interact. energy: -1.355 local terms energy: -185.831198 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -569.180281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180281 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.246 local terms energy: -174.125377 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -567.033497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033497 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.085 local terms energy: -170.170730 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -553.450734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450734 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.320 local terms energy: -170.195787 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -47.721 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -544.394264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394264 (E_RNA) where: Base-Base interactions energy: -378.457 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.095 local terms energy: -165.842492 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -42.160 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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -415.606468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.606468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.606468 (E_RNA) where: Base-Base interactions energy: -286.217 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.951 local terms energy: -128.438666 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -395.934260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.934260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.934260 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -120.280 Base-Backbone interact. energy: 0.543 local terms energy: -127.071578 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -387.533137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.533137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.533137 (E_RNA) where: Base-Base interactions energy: -256.875 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.474 local terms energy: -130.183885 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -597.256345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.256345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.256345 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -175.611 Base-Backbone interact. energy: -0.616 local terms energy: -172.586396 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -50.362 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.204417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204417 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -186.381 Base-Backbone interact. energy: -0.007 local terms energy: -175.936692 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -56.980 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -584.641628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.641628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641628 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.368 local terms energy: -183.535993 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -55.590 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -573.282084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.282084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282084 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -167.561 Base-Backbone interact. energy: -1.016 local terms energy: -165.017918 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.003 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -566.229103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.229103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.229103 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.227 local terms energy: -155.863298 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -554.705577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705577 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.031 local terms energy: -166.930315 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.615 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -537.043022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.043022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.043022 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.419 local terms energy: -168.233132 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -46.412 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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -420.347078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.347078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.347078 (E_RNA) where: Base-Base interactions energy: -274.846 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.020 local terms energy: -145.481234 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -435.964097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.964097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.964097 (E_RNA) where: Base-Base interactions energy: -297.225 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.160 local terms energy: -138.578369 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -423.499237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.499237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.499237 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -115.583 Base-Backbone interact. energy: 2.375 local terms energy: -148.272522 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -600.422398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.422398 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -173.074 Base-Backbone interact. energy: -1.464 local terms energy: -173.192893 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -49.415 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -604.234699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234699 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -186.793 Base-Backbone interact. energy: 0.152 local terms energy: -176.941597 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -54.791 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -584.632957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632957 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.090 local terms energy: -174.764879 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -592.959852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959852 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.015 local terms energy: -171.224710 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -579.974054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974054 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.956 local terms energy: -173.296774 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -560.957976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.957976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.957976 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.022 local terms energy: -167.877635 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -22.705 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -529.156381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.156381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.156381 (E_RNA) where: Base-Base interactions energy: -360.960 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.650 local terms energy: -167.546413 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -502.580257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.580257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.580257 (E_RNA) where: Base-Base interactions energy: -351.377 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.574 local terms energy: -150.629140 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -401.232291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.232291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.232291 (E_RNA) where: Base-Base interactions energy: -268.657 where: short stacking energy: -110.312 Base-Backbone interact. energy: -1.424 local terms energy: -131.150450 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -384.162081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.162081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.162081 (E_RNA) where: Base-Base interactions energy: -260.057 where: short stacking energy: -103.785 Base-Backbone interact. energy: 0.246 local terms energy: -124.351470 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -18.965 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -602.286802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286802 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -185.964 Base-Backbone interact. energy: -0.133 local terms energy: -186.784144 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -585.761499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761499 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.497 local terms energy: -177.776520 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -570.841856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841856 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.115 local terms energy: -175.886205 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -25.370 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: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -587.439198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439198 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.154 local terms energy: -170.533959 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -570.003366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003366 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.824 local terms energy: -174.864076 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -48.092 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -557.992436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.992436 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.379 local terms energy: -146.533385 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -516.697061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.697061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.697061 (E_RNA) where: Base-Base interactions energy: -354.510 where: short stacking energy: -139.432 Base-Backbone interact. energy: -1.683 local terms energy: -160.504152 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -505.399445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.399445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.399445 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.542 local terms energy: -141.867631 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -413.498512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.498512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.498512 (E_RNA) where: Base-Base interactions energy: -284.686 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.597 local terms energy: -128.216026 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -25.910 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -378.211311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.211311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.211311 (E_RNA) where: Base-Base interactions energy: -243.771 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.984 local terms energy: -133.456095 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -19.327 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -617.072151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.072151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.072151 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -189.133 Base-Backbone interact. energy: -0.004 local terms energy: -186.766288 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -589.815789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815789 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.449 local terms energy: -178.789644 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -51.288 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -577.656386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656386 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.596 local terms energy: -170.512786 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -575.990197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990197 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.298 local terms energy: -167.286607 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -566.313144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313144 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.126 local terms energy: -171.433477 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.163 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -555.765113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.765113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.765113 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -150.648 Base-Backbone interact. energy: 1.170 local terms energy: -173.055310 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -22.593 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -517.928884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.928884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928884 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.683 local terms energy: -155.393927 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -403.818504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.818504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.818504 (E_RNA) where: Base-Base interactions energy: -272.161 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.678 local terms energy: -130.978976 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -31.698 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -452.933463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.933463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.933463 (E_RNA) where: Base-Base interactions energy: -320.374 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.132 local terms energy: -132.426841 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -400.695311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.695311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.695311 (E_RNA) where: Base-Base interactions energy: -275.123 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.179 local terms energy: -125.393360 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -604.735761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735761 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -178.740 Base-Backbone interact. energy: -0.101 local terms energy: -187.085975 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -29.151 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: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -593.817124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.817124 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -177.461 Base-Backbone interact. energy: -0.090 local terms energy: -179.518273 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -586.651753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.651753 (E_RNA) where: Base-Base interactions energy: -410.200 where: short stacking energy: -163.649 Base-Backbone interact. energy: 0.988 local terms energy: -177.439525 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -574.130223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130223 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.535 local terms energy: -157.674833 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -24.108 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -563.819844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.819844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.819844 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.710 local terms energy: -157.859556 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -542.381530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381530 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -154.940 Base-Backbone interact. energy: 0.617 local terms energy: -158.729176 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -534.389522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.389522 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.009 local terms energy: -148.153463 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -47.535 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -397.545295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.545295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.545295 (E_RNA) where: Base-Base interactions energy: -261.679 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.817 local terms energy: -135.049134 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -419.574672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.574672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.574672 (E_RNA) where: Base-Base interactions energy: -285.764 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.711 local terms energy: -133.099957 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -374.656297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.656297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.656297 (E_RNA) where: Base-Base interactions energy: -257.829 where: short stacking energy: -95.362 Base-Backbone interact. energy: -1.295 local terms energy: -115.531735 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -600.604030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.604030 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.907 local terms energy: -179.357430 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -593.880880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880880 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.280 local terms energy: -181.490943 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -48.239 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: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -585.124655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124655 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.634 local terms energy: -180.905663 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -24.272 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -573.525059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525059 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -163.242 Base-Backbone interact. energy: -1.717 local terms energy: -163.180778 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -563.348242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.348242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348242 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.434 local terms energy: -163.905172 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -55.132 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -529.696090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696090 (E_RNA) where: Base-Base interactions energy: -372.104 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.317 local terms energy: -157.275370 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -537.800232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800232 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -150.706 Base-Backbone interact. energy: 2.970 local terms energy: -164.839386 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -32.651 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -427.467638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.467638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.467638 (E_RNA) where: Base-Base interactions energy: -297.929 where: short stacking energy: -118.013 Base-Backbone interact. energy: 1.757 local terms energy: -131.296105 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -400.219826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.219826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.219826 (E_RNA) where: Base-Base interactions energy: -266.763 where: short stacking energy: -109.910 Base-Backbone interact. energy: 0.459 local terms energy: -133.916546 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -386.126818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.126818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.126818 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.078 local terms energy: -129.077450 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -605.695694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.695694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.695694 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -189.326 Base-Backbone interact. energy: -0.001 local terms energy: -180.512795 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -606.652856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652856 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -173.152 Base-Backbone interact. energy: 0.003 local terms energy: -177.057594 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -577.757580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757580 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.801 local terms energy: -172.861058 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -51.294 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: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -582.500381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.500381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500381 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -176.473 Base-Backbone interact. energy: -0.924 local terms energy: -176.539779 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -25.420 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: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -554.677604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677604 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -155.671 Base-Backbone interact. energy: 0.668 local terms energy: -159.221080 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -563.957431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.957431 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.198 local terms energy: -160.339121 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -50.372 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -537.654892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654892 (E_RNA) where: Base-Base interactions energy: -372.267 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.335 local terms energy: -165.052950 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -415.083311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.083311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.083311 (E_RNA) where: Base-Base interactions energy: -281.803 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.195 local terms energy: -133.085204 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -400.348171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.348171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.348171 (E_RNA) where: Base-Base interactions energy: -268.840 where: short stacking energy: -111.251 Base-Backbone interact. energy: 0.098 local terms energy: -131.605651 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -355.888192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.888192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.888192 (E_RNA) where: Base-Base interactions energy: -245.830 where: short stacking energy: -105.133 Base-Backbone interact. energy: -0.199 local terms energy: -109.858591 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -20.128 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: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -610.728386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.728386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.728386 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -185.128 Base-Backbone interact. energy: -1.087 local terms energy: -186.756603 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -600.392779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392779 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -168.537 Base-Backbone interact. energy: 0.517 local terms energy: -166.712337 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -594.479270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479270 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.728 local terms energy: -172.164788 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -585.208269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208269 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -178.642 Base-Backbone interact. energy: -1.300 local terms energy: -173.249315 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -575.826781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826781 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -176.027 Base-Backbone interact. energy: -1.011 local terms energy: -171.656527 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -20.168 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: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -554.102169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102169 (E_RNA) where: Base-Base interactions energy: -385.955 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.285 local terms energy: -167.863061 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.208 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -546.006476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.006476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.006476 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -162.572 Base-Backbone interact. energy: 0.128 local terms energy: -154.507562 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.252 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -397.321782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.321782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.321782 (E_RNA) where: Base-Base interactions energy: -270.566 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.882 local terms energy: -125.874291 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -25.456 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -413.706427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.706427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.706427 (E_RNA) where: Base-Base interactions energy: -265.007 where: short stacking energy: -107.199 Base-Backbone interact. energy: -0.602 local terms energy: -148.098164 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -348.428624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428624 (E_RNA) where: Base-Base interactions energy: -234.221 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.737 local terms energy: -113.471111 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -614.595410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.595410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.595410 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.696 local terms energy: -179.775052 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -616.279314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.279314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.279314 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -190.951 Base-Backbone interact. energy: -0.003 local terms energy: -179.222789 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -583.083241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083241 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -161.215 Base-Backbone interact. energy: 0.191 local terms energy: -164.688436 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -577.144793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.144793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144793 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -165.219 Base-Backbone interact. energy: -1.513 local terms energy: -178.213120 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -569.022476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022476 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.542 local terms energy: -168.026296 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.553 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -556.907396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.907396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.907396 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.272 local terms energy: -168.679938 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -539.600617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.600617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.600617 (E_RNA) where: Base-Base interactions energy: -386.994 where: short stacking energy: -157.867 Base-Backbone interact. energy: -1.990 local terms energy: -150.616493 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -407.727191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.727191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.727191 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -112.153 Base-Backbone interact. energy: 1.577 local terms energy: -145.706209 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -393.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.314060 (E_RNA) where: Base-Base interactions energy: -257.533 where: short stacking energy: -115.853 Base-Backbone interact. energy: -1.011 local terms energy: -134.769261 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -386.115988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.115988 (E_RNA) where: Base-Base interactions energy: -259.434 where: short stacking energy: -112.154 Base-Backbone interact. energy: 3.971 local terms energy: -130.653126 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -28.470 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -612.436089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.436089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436089 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.099 local terms energy: -184.707625 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.651 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.623317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623317 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -177.189 Base-Backbone interact. energy: -0.001 local terms energy: -182.938253 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -56.120 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -586.484913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484913 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.977 local terms energy: -180.729607 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -579.794759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794759 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.238 local terms energy: -179.245563 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -565.960246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960246 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -152.807 Base-Backbone interact. energy: 0.314 local terms energy: -171.191945 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -46.734 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: 391 Temperature: 1.150000 Total energy: -548.065587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.065587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065587 (E_RNA) where: Base-Base interactions energy: -374.145 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.017 local terms energy: -173.904005 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -50.082 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -544.546675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.546675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546675 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.120 local terms energy: -170.296367 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -412.090173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.090173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.090173 (E_RNA) where: Base-Base interactions energy: -270.419 where: short stacking energy: -119.460 Base-Backbone interact. energy: -1.373 local terms energy: -140.297849 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -32.879 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -391.262578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.262578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.262578 (E_RNA) where: Base-Base interactions energy: -253.883 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.019 local terms energy: -137.360381 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -405.687864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.687864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.687864 (E_RNA) where: Base-Base interactions energy: -276.239 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.758 local terms energy: -128.690096 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -602.554972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554972 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.491 local terms energy: -184.991985 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -53.752 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -606.789435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.789435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789435 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -183.235 Base-Backbone interact. energy: -0.319 local terms energy: -181.207659 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -585.275206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275206 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.789 local terms energy: -163.522086 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.970 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -566.732088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732088 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.447 local terms energy: -171.440121 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -44.311 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -556.587528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.587528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.587528 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.322 local terms energy: -174.876719 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -556.862033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862033 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.073 local terms energy: -167.668957 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -557.605231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.605231 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.018 local terms energy: -168.066687 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -411.426520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.426520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.426520 (E_RNA) where: Base-Base interactions energy: -269.563 where: short stacking energy: -109.897 Base-Backbone interact. energy: -0.205 local terms energy: -141.658579 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -440.367120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.367120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.367120 (E_RNA) where: Base-Base interactions energy: -303.905 where: short stacking energy: -117.335 Base-Backbone interact. energy: 2.371 local terms energy: -138.833278 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -393.219257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.219257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.219257 (E_RNA) where: Base-Base interactions energy: -258.548 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.030 local terms energy: -134.641903 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -29.214 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.528281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528281 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.817 local terms energy: -183.590479 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -26.179 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: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -593.015408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015408 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -177.705 Base-Backbone interact. energy: -0.586 local terms energy: -172.553735 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.974348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974348 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -163.608 Base-Backbone interact. energy: -1.127 local terms energy: -183.448271 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.907 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -592.340741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.340741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340741 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -177.744 Base-Backbone interact. energy: 0.754 local terms energy: -172.443229 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.415 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -552.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.402883 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.677 local terms energy: -169.784122 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -570.983807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.983807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983807 (E_RNA) where: Base-Base interactions energy: -395.859 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.616 local terms energy: -174.509157 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -529.939193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.939193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.939193 (E_RNA) where: Base-Base interactions energy: -375.346 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.663 local terms energy: -153.930170 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.758 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -434.934484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.934484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.934484 (E_RNA) where: Base-Base interactions energy: -284.572 where: short stacking energy: -118.428 Base-Backbone interact. energy: -0.136 local terms energy: -150.225933 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -37.803 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -388.219696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.219696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.219696 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -109.633 Base-Backbone interact. energy: -0.315 local terms energy: -129.657666 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -26.034 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: 393 Temperature: 1.350000 Total energy: -393.260909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.260909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.260909 (E_RNA) where: Base-Base interactions energy: -266.752 where: short stacking energy: -105.146 Base-Backbone interact. energy: -0.334 local terms energy: -126.175398 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.828 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -606.993069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.993069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993069 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -185.098 Base-Backbone interact. energy: -0.465 local terms energy: -178.115854 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -594.817393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.817393 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -176.033 Base-Backbone interact. energy: -0.105 local terms energy: -188.617465 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -51.067 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -575.957317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957317 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.076 local terms energy: -177.365136 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -30.448 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -583.700943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700943 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.585 local terms energy: -164.771858 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -47.482 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -575.553192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.553192 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.226 local terms energy: -158.549606 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -566.863172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863172 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.120 local terms energy: -178.148267 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -54.271 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -552.038832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.038832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038832 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.535 local terms energy: -149.076134 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -442.592475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.592475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.592475 (E_RNA) where: Base-Base interactions energy: -304.597 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.644 local terms energy: -137.351698 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -33.930 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -406.350789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.350789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.350789 (E_RNA) where: Base-Base interactions energy: -274.771 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.514 local terms energy: -131.066308 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -384.623191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.623191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.623191 (E_RNA) where: Base-Base interactions energy: -267.006 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.848 local terms energy: -116.769191 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -617.158260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.158260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.158260 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.225 local terms energy: -185.459262 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -597.150864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150864 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -192.186 Base-Backbone interact. energy: -0.103 local terms energy: -174.616310 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -569.892803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892803 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.277 local terms energy: -176.868332 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -579.633334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.633334 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -157.371 Base-Backbone interact. energy: -1.030 local terms energy: -188.560875 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -26.945 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -567.398100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398100 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.305 local terms energy: -167.434404 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -560.189490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189490 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.227 local terms energy: -160.767368 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -45.499 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -544.283355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283355 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.103 local terms energy: -162.683089 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -427.441338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.441338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.441338 (E_RNA) where: Base-Base interactions energy: -281.084 where: short stacking energy: -124.926 Base-Backbone interact. energy: -1.012 local terms energy: -145.345600 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -399.702419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.702419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.702419 (E_RNA) where: Base-Base interactions energy: -279.582 where: short stacking energy: -116.150 Base-Backbone interact. energy: -1.067 local terms energy: -119.053397 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -347.020134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.020134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.020134 (E_RNA) where: Base-Base interactions energy: -227.628 where: short stacking energy: -99.526 Base-Backbone interact. energy: -0.546 local terms energy: -118.846065 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -16.890 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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -620.032134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.032134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.032134 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -178.527 Base-Backbone interact. energy: 0.141 local terms energy: -192.742414 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -55.520 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -597.765908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765908 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.223 local terms energy: -184.262432 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -589.002189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.002189 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.079 local terms energy: -173.001574 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -564.481874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481874 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -152.265 Base-Backbone interact. energy: -1.548 local terms energy: -157.741375 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -553.238035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.238035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238035 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.387 local terms energy: -155.886065 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -42.121 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -567.997753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997753 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.077 local terms energy: -166.808366 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -541.263385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.263385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263385 (E_RNA) where: Base-Base interactions energy: -369.818 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.011 local terms energy: -171.434253 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -50.444 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -412.844523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.844523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.844523 (E_RNA) where: Base-Base interactions energy: -265.920 where: short stacking energy: -113.101 Base-Backbone interact. energy: 2.755 local terms energy: -149.680461 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -412.704419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.704419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.704419 (E_RNA) where: Base-Base interactions energy: -282.453 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.471 local terms energy: -129.780086 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -356.186125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.186125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.186125 (E_RNA) where: Base-Base interactions energy: -230.239 where: short stacking energy: -104.761 Base-Backbone interact. energy: 0.063 local terms energy: -126.009539 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -622.179571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.179571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.179571 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -187.713 Base-Backbone interact. energy: -0.673 local terms energy: -189.167850 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -27.360 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: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.789432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.789432 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.589 local terms energy: -185.125455 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.725 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: 397 Temperature: 1.000000 Total energy: -598.576326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576326 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.479 local terms energy: -186.702376 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -581.070046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.070046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070046 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.040 local terms energy: -175.014783 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.336 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -553.266200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.266200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.266200 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -165.501 Base-Backbone interact. energy: 0.124 local terms energy: -149.976438 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -558.652800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652800 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -150.021 Base-Backbone interact. energy: -1.584 local terms energy: -160.606148 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -42.213 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -548.798974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798974 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.146 local terms energy: -160.489488 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -425.457505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.457505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.457505 (E_RNA) where: Base-Base interactions energy: -285.919 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.721 local terms energy: -138.817483 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -14.679 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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -404.669029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.669029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.669029 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -119.268 Base-Backbone interact. energy: -0.491 local terms energy: -135.131043 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -341.743223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.743223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.743223 (E_RNA) where: Base-Base interactions energy: -222.995 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.774 local terms energy: -117.973473 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -20.111 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -615.832552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.832552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.832552 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -189.015 Base-Backbone interact. energy: -0.254 local terms energy: -185.394603 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -592.730348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.730348 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.730 local terms energy: -179.092622 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -586.139221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139221 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -180.555 Base-Backbone interact. energy: -0.547 local terms energy: -181.767221 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -57.060 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -572.845087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845087 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -164.294 Base-Backbone interact. energy: 1.286 local terms energy: -167.620833 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.829157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829157 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.079 local terms energy: -175.464678 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.962 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: 398 Temperature: 1.150000 Total energy: -547.231257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.231257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.231257 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -165.221 Base-Backbone interact. energy: 1.358 local terms energy: -152.363665 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -546.220681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.220681 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.749 local terms energy: -157.618719 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -424.765819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.765819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.765819 (E_RNA) where: Base-Base interactions energy: -302.932 where: short stacking energy: -124.102 Base-Backbone interact. energy: 1.670 local terms energy: -123.503489 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -414.393182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.393182 (E_RNA) where: Base-Base interactions energy: -281.900 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.146 local terms energy: -132.347138 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -349.122044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.122044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.122044 (E_RNA) where: Base-Base interactions energy: -242.756 where: short stacking energy: -102.318 Base-Backbone interact. energy: 0.448 local terms energy: -106.814695 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -16.438 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -605.516170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516170 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -180.845 Base-Backbone interact. energy: -0.402 local terms energy: -194.258981 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -603.364857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.364857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.364857 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -180.839 Base-Backbone interact. energy: -0.242 local terms energy: -185.657201 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -24.545 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: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -586.293710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.293710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.293710 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.058 local terms energy: -177.071606 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -28.456 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -579.091647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091647 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -167.418 Base-Backbone interact. energy: -1.300 local terms energy: -162.723879 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -557.691749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691749 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.728 local terms energy: -176.077698 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -562.689068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.689068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689068 (E_RNA) where: Base-Base interactions energy: -397.548 where: short stacking energy: -161.426 Base-Backbone interact. energy: -1.845 local terms energy: -163.296415 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -51.772 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -547.854428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.854428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.854428 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.062 local terms energy: -157.513177 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -420.736446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.736446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.736446 (E_RNA) where: Base-Base interactions energy: -282.883 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.364 local terms energy: -137.489397 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -415.043768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.043768 (E_RNA) where: Base-Base interactions energy: -284.079 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.381 local terms energy: -130.584079 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -26.106 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -388.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271752 (E_RNA) where: Base-Base interactions energy: -250.320 where: short stacking energy: -93.032 Base-Backbone interact. energy: 0.140 local terms energy: -138.090935 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -599.548577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.548577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.548577 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -180.577 Base-Backbone interact. energy: -0.014 local terms energy: -184.112653 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -29.157 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: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -600.767525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767525 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -187.080 Base-Backbone interact. energy: -0.145 local terms energy: -179.359158 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -27.194 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -577.843905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.843905 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.728 local terms energy: -165.485332 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -49.086 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -576.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995122 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.139 local terms energy: -163.940093 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.711 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -561.045579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.045579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.045579 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.059 local terms energy: -162.940921 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -562.226078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.226078 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.259 local terms energy: -171.318871 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -541.980430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.980430 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.107 local terms energy: -160.532025 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -25.747 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -410.112973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.112973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.112973 (E_RNA) where: Base-Base interactions energy: -278.663 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.652 local terms energy: -130.797468 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -382.595934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.595934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.595934 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -106.309 Base-Backbone interact. energy: 0.499 local terms energy: -128.883489 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -411.667379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.667379 (E_RNA) where: Base-Base interactions energy: -285.076 where: short stacking energy: -111.134 Base-Backbone interact. energy: -1.315 local terms energy: -125.276166 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -587.228485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228485 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.112 local terms energy: -173.522397 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.107 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.340150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340150 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -183.259 Base-Backbone interact. energy: -1.212 local terms energy: -174.694501 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -577.490666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490666 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -163.050 Base-Backbone interact. energy: -1.179 local terms energy: -178.065769 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -573.441628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441628 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.733 local terms energy: -176.425115 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -565.539067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.539067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539067 (E_RNA) where: Base-Base interactions energy: -389.598 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.219 local terms energy: -175.721728 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -541.079533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.079533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079533 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.037 local terms energy: -155.128212 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -545.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.866403 (E_RNA) where: Base-Base interactions energy: -382.869 where: short stacking energy: -161.852 Base-Backbone interact. energy: 0.521 local terms energy: -163.518634 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -401.015216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.015216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.015216 (E_RNA) where: Base-Base interactions energy: -271.259 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.658 local terms energy: -129.097721 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -22.796 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: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -399.070317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.070317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.070317 (E_RNA) where: Base-Base interactions energy: -283.503 where: short stacking energy: -108.797 Base-Backbone interact. energy: -0.786 local terms energy: -114.781090 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -380.159743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.159743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.159743 (E_RNA) where: Base-Base interactions energy: -250.575 where: short stacking energy: -104.926 Base-Backbone interact. energy: -0.307 local terms energy: -129.277454 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -603.535566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.535566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535566 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -177.649 Base-Backbone interact. energy: 0.019 local terms energy: -180.420178 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -580.551778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551778 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -175.995 Base-Backbone interact. energy: -1.181 local terms energy: -172.161219 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -585.757213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757213 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.870 local terms energy: -177.394475 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -23.796 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -578.829631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829631 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.247 local terms energy: -174.500298 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.410 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -545.374187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.374187 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.820 local terms energy: -164.318495 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -544.158856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.158856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158856 (E_RNA) where: Base-Base interactions energy: -382.400 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.260 local terms energy: -161.499715 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -548.126914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126914 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.703 local terms energy: -153.040696 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -403.232785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.232785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.232785 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -114.515 Base-Backbone interact. energy: -0.456 local terms energy: -135.460783 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -423.332637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.332637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.332637 (E_RNA) where: Base-Base interactions energy: -288.313 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.540 local terms energy: -134.479277 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -385.635292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.635292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.635292 (E_RNA) where: Base-Base interactions energy: -263.962 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.853 local terms energy: -120.820631 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -609.089074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.089074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089074 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -183.758 Base-Backbone interact. energy: -0.363 local terms energy: -185.707992 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -599.507030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507030 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -187.185 Base-Backbone interact. energy: -0.588 local terms energy: -179.689801 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -55.860 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -586.349864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.349864 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -178.407 Base-Backbone interact. energy: -0.959 local terms energy: -181.198988 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -568.791925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.791925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791925 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.286 local terms energy: -168.771122 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -565.993436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993436 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -173.680 Base-Backbone interact. energy: -1.181 local terms energy: -169.716066 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -547.412532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412532 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -154.497 Base-Backbone interact. energy: -1.460 local terms energy: -166.634702 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.756 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -521.198786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.198786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198786 (E_RNA) where: Base-Base interactions energy: -356.755 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.481 local terms energy: -163.962910 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -37.997 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -416.976161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.976161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.976161 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.157 local terms energy: -136.641583 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -31.472 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -392.373260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373260 (E_RNA) where: Base-Base interactions energy: -269.582 where: short stacking energy: -114.761 Base-Backbone interact. energy: -1.239 local terms energy: -121.552069 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -377.924037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.924037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.924037 (E_RNA) where: Base-Base interactions energy: -248.986 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.346 local terms energy: -128.592325 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -607.036448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036448 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.828 local terms energy: -181.097216 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -53.575 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: 404 Temperature: 0.950000 Total energy: -606.193636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.193636 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -188.637 Base-Backbone interact. energy: -0.013 local terms energy: -185.311357 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -57.230 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -578.886766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.886766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886766 (E_RNA) where: Base-Base interactions energy: -404.793 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.031 local terms energy: -174.062315 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -573.644529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644529 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.555 local terms energy: -174.420812 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -25.248 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -564.170840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170840 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -159.576 Base-Backbone interact. energy: -1.751 local terms energy: -166.181752 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -542.818061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818061 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -154.385 Base-Backbone interact. energy: -1.427 local terms energy: -159.995801 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -528.421596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421596 (E_RNA) where: Base-Base interactions energy: -374.655 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.483 local terms energy: -153.283766 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -408.715992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.715992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.715992 (E_RNA) where: Base-Base interactions energy: -270.523 where: short stacking energy: -123.097 Base-Backbone interact. energy: -0.087 local terms energy: -138.106559 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -401.981778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.981778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.981778 (E_RNA) where: Base-Base interactions energy: -272.209 where: short stacking energy: -110.330 Base-Backbone interact. energy: 2.420 local terms energy: -132.193119 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -401.123608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.123608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.123608 (E_RNA) where: Base-Base interactions energy: -272.031 where: short stacking energy: -118.982 Base-Backbone interact. energy: -0.049 local terms energy: -129.043627 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -606.535519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.535519 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -175.982 Base-Backbone interact. energy: -0.241 local terms energy: -182.461250 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -49.681 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -602.191423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191423 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -176.865 Base-Backbone interact. energy: -0.848 local terms energy: -189.282227 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -56.789 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -583.371034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.371034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371034 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -165.775 Base-Backbone interact. energy: 0.458 local terms energy: -178.650171 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.161 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -570.102051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.102051 (E_RNA) where: Base-Base interactions energy: -404.226 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.435 local terms energy: -165.441595 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -563.822172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.822172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822172 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -178.539 Base-Backbone interact. energy: -0.223 local terms energy: -165.912716 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -549.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231712 (E_RNA) where: Base-Base interactions energy: -377.503 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.647 local terms energy: -171.080798 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -527.998231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.998231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.998231 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -147.542 Base-Backbone interact. energy: 0.020 local terms energy: -155.925636 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -39.516 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -418.840983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.840983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.840983 (E_RNA) where: Base-Base interactions energy: -276.548 where: short stacking energy: -118.327 Base-Backbone interact. energy: -2.712 local terms energy: -139.580706 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -416.028499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.028499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.028499 (E_RNA) where: Base-Base interactions energy: -268.227 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.819 local terms energy: -146.983117 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -24.656 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: 405 Temperature: 1.350000 Total energy: -387.524477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.524477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.524477 (E_RNA) where: Base-Base interactions energy: -254.663 where: short stacking energy: -115.645 Base-Backbone interact. energy: -0.173 local terms energy: -132.688491 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -606.453051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.453051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.453051 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.734 local terms energy: -188.595740 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -599.611082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.611082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611082 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -181.346 Base-Backbone interact. energy: -0.734 local terms energy: -185.951208 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -51.255 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -590.828730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.828730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828730 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.208 local terms energy: -172.249412 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.920 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -573.909410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909410 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -168.005 Base-Backbone interact. energy: 0.236 local terms energy: -167.175761 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -555.580518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580518 (E_RNA) where: Base-Base interactions energy: -392.850 where: short stacking energy: -155.869 Base-Backbone interact. energy: -3.215 local terms energy: -159.514878 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -46.971 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: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -574.701025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701025 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.104 local terms energy: -173.934321 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -53.088 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -535.811737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811737 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.064 local terms energy: -162.755387 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -437.369504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.369504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.369504 (E_RNA) where: Base-Base interactions energy: -292.543 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.081 local terms energy: -144.745092 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -392.633148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.633148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.633148 (E_RNA) where: Base-Base interactions energy: -268.146 where: short stacking energy: -108.029 Base-Backbone interact. energy: -0.532 local terms energy: -123.954528 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -26.840 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -398.682348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.682348 (E_RNA) where: Base-Base interactions energy: -263.868 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.023 local terms energy: -134.791548 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -25.656 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -619.180031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.180031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.180031 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -183.243 Base-Backbone interact. energy: -0.547 local terms energy: -193.369037 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -28.118 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -588.359299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.359299 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.772 local terms energy: -164.861703 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -584.172180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172180 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -180.908 Base-Backbone interact. energy: 0.151 local terms energy: -177.538473 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -571.298763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298763 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.772 local terms energy: -167.591647 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.702 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -550.816563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.816563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.816563 (E_RNA) where: Base-Base interactions energy: -376.596 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.146 local terms energy: -174.074271 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -555.182525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182525 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -155.922 Base-Backbone interact. energy: -1.949 local terms energy: -158.300485 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -543.041826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.041826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041826 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -167.850 Base-Backbone interact. energy: 1.861 local terms energy: -155.601610 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -416.001831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.001831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.001831 (E_RNA) where: Base-Base interactions energy: -274.822 where: short stacking energy: -118.587 Base-Backbone interact. energy: 0.712 local terms energy: -141.892046 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -413.347722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.347722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.347722 (E_RNA) where: Base-Base interactions energy: -278.127 where: short stacking energy: -111.371 Base-Backbone interact. energy: -0.543 local terms energy: -134.677429 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -389.664923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.664923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.664923 (E_RNA) where: Base-Base interactions energy: -263.314 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.497 local terms energy: -125.854113 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -608.213671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213671 (E_RNA) where: Base-Base interactions energy: -418.851 where: short stacking energy: -184.997 Base-Backbone interact. energy: -0.255 local terms energy: -189.107877 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -55.429 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -599.887368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887368 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -185.846 Base-Backbone interact. energy: -0.161 local terms energy: -183.483905 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -597.373635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.373635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373635 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -180.532 Base-Backbone interact. energy: -0.117 local terms energy: -176.862234 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -575.301979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301979 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.075 local terms energy: -170.637166 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -47.140 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -560.500183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500183 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -155.854 Base-Backbone interact. energy: -1.190 local terms energy: -177.164203 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.438 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: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -546.997471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997471 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.433 local terms energy: -166.703514 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -521.621207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621207 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -157.172 Base-Backbone interact. energy: 1.990 local terms energy: -147.482082 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -422.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.896243 (E_RNA) where: Base-Base interactions energy: -279.377 where: short stacking energy: -117.555 Base-Backbone interact. energy: -0.215 local terms energy: -143.303743 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.437 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -385.672014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.672014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.672014 (E_RNA) where: Base-Base interactions energy: -249.583 where: short stacking energy: -123.157 Base-Backbone interact. energy: -0.710 local terms energy: -135.379014 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -395.500062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.500062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.500062 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.173 local terms energy: -135.028659 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -613.998127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.998127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.998127 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -186.462 Base-Backbone interact. energy: -0.659 local terms energy: -183.154689 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -52.776 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -606.683094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.683094 (E_RNA) where: Base-Base interactions energy: -413.649 where: short stacking energy: -175.160 Base-Backbone interact. energy: -1.838 local terms energy: -191.195636 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -590.854217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854217 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.016 local terms energy: -167.617088 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -46.512 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -568.369858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369858 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -157.536 Base-Backbone interact. energy: -1.033 local terms energy: -168.474850 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -569.514644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.514644 (E_RNA) where: Base-Base interactions energy: -395.451 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.542 local terms energy: -173.521944 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -551.000328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000328 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.529 local terms energy: -169.638705 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.242 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -531.854845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.854845 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.415 local terms energy: -150.384793 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -406.919609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.919609 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -99.964 Base-Backbone interact. energy: -0.245 local terms energy: -142.431908 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -25.172 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: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -382.388985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.388985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.388985 (E_RNA) where: Base-Base interactions energy: -251.275 where: short stacking energy: -111.029 Base-Backbone interact. energy: 1.690 local terms energy: -132.803462 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -403.606881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.606881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.606881 (E_RNA) where: Base-Base interactions energy: -272.739 where: short stacking energy: -125.698 Base-Backbone interact. energy: -1.422 local terms energy: -129.445866 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -600.531299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.531299 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -186.991 Base-Backbone interact. energy: -0.325 local terms energy: -185.430053 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -590.825417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825417 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.851 local terms energy: -173.282467 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -52.823 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -572.272203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272203 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -173.658 Base-Backbone interact. energy: 0.277 local terms energy: -168.908231 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -47.241 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -574.589034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589034 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.418 local terms energy: -166.745066 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -561.160619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.160619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160619 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.148 local terms energy: -163.830124 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.602 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -543.445734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445734 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.380 local terms energy: -162.733753 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -529.486928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.486928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486928 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -159.116 Base-Backbone interact. energy: 0.672 local terms energy: -144.999675 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -45.593 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -416.982316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.982316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.982316 (E_RNA) where: Base-Base interactions energy: -272.544 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.433 local terms energy: -144.005874 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -33.000 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: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -417.699712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.699712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.699712 (E_RNA) where: Base-Base interactions energy: -281.376 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.575 local terms energy: -135.747989 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -369.045516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.045516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.045516 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -100.106 Base-Backbone interact. energy: -0.857 local terms energy: -126.171567 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -16.327 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -607.681931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681931 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.415 local terms energy: -199.770452 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -586.450664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450664 (E_RNA) where: Base-Base interactions energy: -404.697 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.674 local terms energy: -181.079112 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -29.632 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -585.419955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419955 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.399 local terms energy: -181.736944 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -53.351 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -577.257779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257779 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.758 local terms energy: -165.309949 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -564.737929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737929 (E_RNA) where: Base-Base interactions energy: -390.189 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.076 local terms energy: -174.472449 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -555.643724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.643724 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -173.883 Base-Backbone interact. energy: -1.033 local terms energy: -172.366339 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -53.829 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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -525.394818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.394818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394818 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -150.388 Base-Backbone interact. energy: -1.065 local terms energy: -152.153288 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -404.417325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.417325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.417325 (E_RNA) where: Base-Base interactions energy: -272.212 where: short stacking energy: -121.452 Base-Backbone interact. energy: -2.593 local terms energy: -129.612180 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -419.040479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.040479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.040479 (E_RNA) where: Base-Base interactions energy: -283.061 where: short stacking energy: -136.264 Base-Backbone interact. energy: 0.262 local terms energy: -136.241556 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -404.234803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.234803 (E_RNA) where: Base-Base interactions energy: -281.211 where: short stacking energy: -106.114 Base-Backbone interact. energy: 0.046 local terms energy: -123.069971 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.772014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.772014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772014 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -179.462 Base-Backbone interact. energy: 0.636 local terms energy: -179.325212 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -20.065 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -592.300631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300631 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -171.751 Base-Backbone interact. energy: -1.793 local terms energy: -177.530792 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.758221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758221 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -165.110 Base-Backbone interact. energy: 0.494 local terms energy: -178.944493 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.860 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -582.469224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.469224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469224 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -179.157 Base-Backbone interact. energy: 0.134 local terms energy: -185.099664 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -23.580 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -560.679620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679620 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.738 local terms energy: -162.104675 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -575.684165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684165 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.140 local terms energy: -173.018185 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -540.474849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.474849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.474849 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.032 local terms energy: -163.555801 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.802 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -418.351475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.351475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.351475 (E_RNA) where: Base-Base interactions energy: -286.638 where: short stacking energy: -121.771 Base-Backbone interact. energy: 1.286 local terms energy: -132.999662 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -394.970041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.970041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.970041 (E_RNA) where: Base-Base interactions energy: -262.471 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.568 local terms energy: -131.930798 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.859 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: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -404.037184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.037184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.037184 (E_RNA) where: Base-Base interactions energy: -259.999 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.249 local terms energy: -143.789490 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -604.473433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.473433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.473433 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -178.577 Base-Backbone interact. energy: 0.123 local terms energy: -186.464560 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -52.232 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -594.986344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986344 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.230 local terms energy: -180.516168 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -588.764564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764564 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.624 local terms energy: -167.828324 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -582.546348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.546348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.546348 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -184.468 Base-Backbone interact. energy: -0.600 local terms energy: -172.254810 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -28.211 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -575.917967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917967 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.108 local terms energy: -175.316775 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -25.711 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -563.227951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.227951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.227951 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.489 local terms energy: -175.707502 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -533.458387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.458387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458387 (E_RNA) where: Base-Base interactions energy: -374.183 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.397 local terms energy: -158.877928 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -437.409742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.409742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.409742 (E_RNA) where: Base-Base interactions energy: -306.919 where: short stacking energy: -136.532 Base-Backbone interact. energy: 1.569 local terms energy: -132.060190 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -412.540973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.540973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.540973 (E_RNA) where: Base-Base interactions energy: -270.818 where: short stacking energy: -122.736 Base-Backbone interact. energy: -1.612 local terms energy: -140.111815 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -398.069225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.069225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.069225 (E_RNA) where: Base-Base interactions energy: -268.862 where: short stacking energy: -115.405 Base-Backbone interact. energy: -2.351 local terms energy: -126.856996 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -605.211959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.211959 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.383 local terms energy: -185.126139 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -28.946 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -593.188536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188536 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -179.678 Base-Backbone interact. energy: -0.009 local terms energy: -184.634072 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -580.410040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410040 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -175.302 Base-Backbone interact. energy: 0.156 local terms energy: -177.655663 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -53.971 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -571.406338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406338 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.105 local terms energy: -173.549294 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -569.810912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810912 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.401 local terms energy: -162.608947 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.998 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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -579.260741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260741 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.037 local terms energy: -177.194951 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -22.207 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -531.256319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.256319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.256319 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.078 local terms energy: -161.918381 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -458.664125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.664125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.664125 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.483 local terms energy: -130.790274 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -393.647726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.647726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.647726 (E_RNA) where: Base-Base interactions energy: -274.335 where: short stacking energy: -114.674 Base-Backbone interact. energy: -0.159 local terms energy: -119.153873 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -391.328310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.328310 (E_RNA) where: Base-Base interactions energy: -266.609 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.726 local terms energy: -123.993267 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -604.083328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083328 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.381 local terms energy: -182.687648 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -596.350007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350007 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.429 local terms energy: -176.487335 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.556 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -593.650623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650623 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -186.675 Base-Backbone interact. energy: -0.377 local terms energy: -182.760929 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -25.931 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -580.274548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.274548 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.228 local terms energy: -175.570812 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -54.261 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -570.205836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.205836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.205836 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.476 local terms energy: -178.805001 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -530.821589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821589 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.302 local terms energy: -160.203757 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -551.345118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.345118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345118 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.127 local terms energy: -158.769879 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -473.393837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.393837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.393837 (E_RNA) where: Base-Base interactions energy: -331.894 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.185 local terms energy: -141.314932 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -33.673 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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -411.172929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.172929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.172929 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -116.718 Base-Backbone interact. energy: 1.129 local terms energy: -142.381167 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -407.679839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.679839 (E_RNA) where: Base-Base interactions energy: -275.202 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.150 local terms energy: -132.327966 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -602.897282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.897282 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.129 local terms energy: -187.227575 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -27.735 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -595.392577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392577 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.217 local terms energy: -178.534395 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -591.144107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144107 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.461 local terms energy: -186.858380 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -582.004903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.004903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004903 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -166.956 Base-Backbone interact. energy: -1.291 local terms energy: -184.832017 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -54.196 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -542.025380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025380 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.276 local terms energy: -169.720468 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -566.394312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.394312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.394312 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -158.483 Base-Backbone interact. energy: 0.357 local terms energy: -173.205102 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -443.814579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.814579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.814579 (E_RNA) where: Base-Base interactions energy: -308.153 where: short stacking energy: -120.588 Base-Backbone interact. energy: -0.426 local terms energy: -135.235519 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -528.386316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.386316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386316 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -153.263 Base-Backbone interact. energy: 3.225 local terms energy: -143.495128 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -414.980141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.980141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.980141 (E_RNA) where: Base-Base interactions energy: -268.285 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.034 local terms energy: -146.661365 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -411.212529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.212529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.212529 (E_RNA) where: Base-Base interactions energy: -279.545 where: short stacking energy: -118.020 Base-Backbone interact. energy: 1.758 local terms energy: -133.425640 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -602.876314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876314 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.336 local terms energy: -180.694639 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.369371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369371 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -181.246 Base-Backbone interact. energy: -0.941 local terms energy: -182.805834 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.515 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.675531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.675531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675531 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.453 local terms energy: -171.891235 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -579.802006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802006 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.574 local terms energy: -176.397779 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.610 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: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -558.379535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.379535 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.198 local terms energy: -166.455954 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -43.030 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -549.506554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506554 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -157.218 Base-Backbone interact. energy: 0.152 local terms energy: -167.224004 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.910 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -434.146407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.146407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.146407 (E_RNA) where: Base-Base interactions energy: -295.470 where: short stacking energy: -124.807 Base-Backbone interact. energy: 3.054 local terms energy: -141.730849 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -526.957473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.957473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957473 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.323 local terms energy: -157.069366 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -410.740236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.740236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.740236 (E_RNA) where: Base-Base interactions energy: -277.151 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.393 local terms energy: -133.196885 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -409.021218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.021218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.021218 (E_RNA) where: Base-Base interactions energy: -272.075 where: short stacking energy: -105.617 Base-Backbone interact. energy: 0.716 local terms energy: -137.662038 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -613.167468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.167468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.167468 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.289 local terms energy: -187.585888 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -605.200113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.200113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200113 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -179.998 Base-Backbone interact. energy: -0.128 local terms energy: -179.188155 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.120058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.120058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120058 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -188.926 Base-Backbone interact. energy: -0.044 local terms energy: -181.051340 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -567.438614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.438614 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.308 local terms energy: -166.231785 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.006 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: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -568.700957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700957 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.698 local terms energy: -171.778883 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -553.486007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486007 (E_RNA) where: Base-Base interactions energy: -382.078 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.172 local terms energy: -171.235510 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -45.589 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -552.432275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.432275 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.062 local terms energy: -158.817598 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -51.868 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -414.556945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.556945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.556945 (E_RNA) where: Base-Base interactions energy: -278.733 where: short stacking energy: -117.300 Base-Backbone interact. energy: 0.711 local terms energy: -136.535765 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -428.758878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.758878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.758878 (E_RNA) where: Base-Base interactions energy: -281.153 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.447 local terms energy: -147.159134 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -404.869217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.869217 (E_RNA) where: Base-Base interactions energy: -281.006 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.346 local terms energy: -123.517384 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -30.688 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: 419 Temperature: 0.900000 Total energy: -603.563330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563330 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.628 local terms energy: -183.869825 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.330359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330359 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -175.548 Base-Backbone interact. energy: -0.519 local terms energy: -189.790893 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -27.060 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.142587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142587 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.573 local terms energy: -176.348067 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -55.476 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -569.808833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.808833 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.807 local terms energy: -169.501308 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -553.895142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895142 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.056 local terms energy: -155.987741 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -559.813237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.813237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.813237 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.054 local terms energy: -167.483887 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -540.154373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154373 (E_RNA) where: Base-Base interactions energy: -390.955 where: short stacking energy: -161.163 Base-Backbone interact. energy: -1.288 local terms energy: -147.911533 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -435.721605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.721605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.721605 (E_RNA) where: Base-Base interactions energy: -290.479 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.659 local terms energy: -144.584218 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -407.274452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.274452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.274452 (E_RNA) where: Base-Base interactions energy: -274.392 where: short stacking energy: -119.111 Base-Backbone interact. energy: -1.163 local terms energy: -131.719566 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -392.655804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.655804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.655804 (E_RNA) where: Base-Base interactions energy: -270.281 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.595 local terms energy: -121.779597 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -620.606871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.606871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.606871 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -193.910 Base-Backbone interact. energy: -0.004 local terms energy: -190.489223 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.114790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114790 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.478 local terms energy: -168.057550 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -48.397 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -582.777078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.777078 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.427 local terms energy: -173.424957 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -577.059274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059274 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -175.042 Base-Backbone interact. energy: -0.090 local terms energy: -172.464321 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -25.461 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -576.680287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.680287 (E_RNA) where: Base-Base interactions energy: -402.890 where: short stacking energy: -162.834 Base-Backbone interact. energy: 0.231 local terms energy: -174.021016 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -548.128250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.128250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128250 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.556 local terms energy: -162.795627 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -552.182631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182631 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.096 local terms energy: -167.445335 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -25.873 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -413.109337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.109337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.109337 (E_RNA) where: Base-Base interactions energy: -271.883 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.318 local terms energy: -140.908418 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -28.585 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: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -426.049855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.049855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.049855 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.587 local terms energy: -144.431073 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -400.498289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.498289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.498289 (E_RNA) where: Base-Base interactions energy: -263.189 where: short stacking energy: -112.771 Base-Backbone interact. energy: 0.235 local terms energy: -137.544233 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.845611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.845611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845611 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -184.269 Base-Backbone interact. energy: -0.535 local terms energy: -182.470189 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -598.446223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446223 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.062 local terms energy: -173.047246 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.107 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -581.709710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709710 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.506 local terms energy: -168.654619 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -579.479041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479041 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -177.089 Base-Backbone interact. energy: -0.716 local terms energy: -174.017112 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -26.809 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -566.757169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757169 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -165.334 Base-Backbone interact. energy: 0.530 local terms energy: -179.940331 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -555.318961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.318961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.318961 (E_RNA) where: Base-Base interactions energy: -394.003 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.358 local terms energy: -160.958111 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -546.082512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.082512 (E_RNA) where: Base-Base interactions energy: -397.287 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.793 local terms energy: -148.001850 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -412.357629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.357629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.357629 (E_RNA) where: Base-Base interactions energy: -269.040 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.754 local terms energy: -142.564430 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -419.466970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.466970 (E_RNA) where: Base-Base interactions energy: -287.073 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.283 local terms energy: -132.111731 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -404.381133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.381133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.381133 (E_RNA) where: Base-Base interactions energy: -266.983 where: short stacking energy: -111.427 Base-Backbone interact. energy: 0.865 local terms energy: -138.263266 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -609.357575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.357575 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -185.221 Base-Backbone interact. energy: -0.059 local terms energy: -187.001134 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -56.040 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -597.171202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171202 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.008 local terms energy: -184.909473 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -584.290908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.290908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.290908 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -181.327 Base-Backbone interact. energy: -0.197 local terms energy: -170.961818 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -24.116 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -581.643394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.643394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643394 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.611 local terms energy: -178.435571 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -566.579228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579228 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.198 local terms energy: -169.647961 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -47.059 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -547.126712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.126712 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.436 local terms energy: -160.052207 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -547.777880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777880 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.181 local terms energy: -163.016093 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.500 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -407.301417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.301417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.301417 (E_RNA) where: Base-Base interactions energy: -277.902 where: short stacking energy: -113.234 Base-Backbone interact. energy: 0.124 local terms energy: -129.523369 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -21.762 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -433.961426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.961426 (E_RNA) where: Base-Base interactions energy: -297.705 where: short stacking energy: -118.146 Base-Backbone interact. energy: 0.446 local terms energy: -136.702537 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -30.471 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: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -393.230845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.230845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.230845 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -102.239 Base-Backbone interact. energy: 2.134 local terms energy: -132.825703 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -605.954052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954052 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -177.925 Base-Backbone interact. energy: 0.933 local terms energy: -186.315871 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -598.945296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.945296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.945296 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -188.141 Base-Backbone interact. energy: -0.980 local terms energy: -183.741808 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -583.003832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003832 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.005 local terms energy: -166.894579 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -589.875259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875259 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.150 local terms energy: -173.541352 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.355656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355656 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.780 local terms energy: -170.158576 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -561.251113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.251113 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -157.835 Base-Backbone interact. energy: 0.267 local terms energy: -163.063032 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -16.693 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: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -543.346442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.346442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346442 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.224 local terms energy: -169.177772 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -434.962478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.962478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.962478 (E_RNA) where: Base-Base interactions energy: -298.022 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.265 local terms energy: -136.675590 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -402.338146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.338146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.338146 (E_RNA) where: Base-Base interactions energy: -268.787 where: short stacking energy: -120.048 Base-Backbone interact. energy: -1.088 local terms energy: -132.463271 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -411.252920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.252920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.252920 (E_RNA) where: Base-Base interactions energy: -282.861 where: short stacking energy: -130.832 Base-Backbone interact. energy: -1.427 local terms energy: -126.964452 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -604.561096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.561096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561096 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -179.622 Base-Backbone interact. energy: -0.114 local terms energy: -194.968546 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -605.778119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.778119 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -179.863 Base-Backbone interact. energy: -0.302 local terms energy: -185.199652 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -51.619 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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -592.117642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.117642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117642 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.194 local terms energy: -178.168099 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -588.088131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088131 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.801 local terms energy: -179.820335 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -576.719523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719523 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -167.811 Base-Backbone interact. energy: 0.420 local terms energy: -170.775083 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.870 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: 424 Temperature: 1.150000 Total energy: -573.277633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.277633 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.010 local terms energy: -164.935700 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.238 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -522.057296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.057296 (E_RNA) where: Base-Base interactions energy: -372.742 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.899 local terms energy: -148.416508 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -439.627517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.627517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.627517 (E_RNA) where: Base-Base interactions energy: -306.055 where: short stacking energy: -121.337 Base-Backbone interact. energy: -0.782 local terms energy: -132.790182 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -408.637967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.637967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.637967 (E_RNA) where: Base-Base interactions energy: -279.906 where: short stacking energy: -115.486 Base-Backbone interact. energy: -1.007 local terms energy: -127.724764 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -386.869497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.869497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.869497 (E_RNA) where: Base-Base interactions energy: -262.574 where: short stacking energy: -104.542 Base-Backbone interact. energy: -1.051 local terms energy: -123.244662 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -607.717106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717106 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -186.488 Base-Backbone interact. energy: -0.198 local terms energy: -179.304329 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -24.709 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.296929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296929 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.280 local terms energy: -178.544094 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -588.743526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743526 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.201 local terms energy: -174.395079 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -51.857 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -567.869267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869267 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.120 local terms energy: -168.363991 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -52.616 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -580.183897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183897 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.179 local terms energy: -162.161047 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.499 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -544.398188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398188 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.634 local terms energy: -161.432142 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -533.552451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.552451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.552451 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.530 local terms energy: -165.177241 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -44.856 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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -428.913461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.913461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.913461 (E_RNA) where: Base-Base interactions energy: -283.538 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.081 local terms energy: -145.294315 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -37.790 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -411.114771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.114771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.114771 (E_RNA) where: Base-Base interactions energy: -279.715 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.657 local terms energy: -130.742006 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -34.438 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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -398.833734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.833734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.833734 (E_RNA) where: Base-Base interactions energy: -281.593 where: short stacking energy: -118.643 Base-Backbone interact. energy: -0.390 local terms energy: -116.850119 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -34.037 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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -599.080769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.080769 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -178.668 Base-Backbone interact. energy: -0.463 local terms energy: -181.144585 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.845 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -596.401651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.401651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401651 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -182.253 Base-Backbone interact. energy: -0.172 local terms energy: -178.153379 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -603.425751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.425751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425751 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -178.220 Base-Backbone interact. energy: -0.453 local terms energy: -178.127492 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -572.982117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982117 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.513 local terms energy: -163.549638 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -577.666193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.666193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666193 (E_RNA) where: Base-Base interactions energy: -397.611 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.175 local terms energy: -179.880161 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -57.734 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: 426 Temperature: 1.150000 Total energy: -554.333717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.333717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333717 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.014 local terms energy: -174.270432 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -532.624492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.624492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.624492 (E_RNA) where: Base-Base interactions energy: -372.529 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.757 local terms energy: -159.338415 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -428.968492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.968492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.968492 (E_RNA) where: Base-Base interactions energy: -280.991 where: short stacking energy: -111.469 Base-Backbone interact. energy: -3.183 local terms energy: -144.794562 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -395.239992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.239992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.239992 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -114.971 Base-Backbone interact. energy: -1.535 local terms energy: -136.279131 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -403.319639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.319639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.319639 (E_RNA) where: Base-Base interactions energy: -272.410 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.364 local terms energy: -130.545872 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -591.966044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966044 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.493 local terms energy: -179.804596 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -44.972 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: 427 Temperature: 0.950000 Total energy: -592.260409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260409 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -179.598 Base-Backbone interact. energy: -0.114 local terms energy: -169.505694 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.527468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.527468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527468 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -179.892 Base-Backbone interact. energy: -0.123 local terms energy: -181.317921 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -579.489899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489899 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.210 local terms energy: -180.368158 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -562.226088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.226088 (E_RNA) where: Base-Base interactions energy: -391.915 where: short stacking energy: -172.247 Base-Backbone interact. energy: 0.193 local terms energy: -170.504439 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.426 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: 427 Temperature: 1.150000 Total energy: -560.913802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913802 (E_RNA) where: Base-Base interactions energy: -388.285 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.747 local terms energy: -171.882488 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.523 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -541.864243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.864243 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.196 local terms energy: -168.937932 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.898 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -430.230692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.230692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.230692 (E_RNA) where: Base-Base interactions energy: -285.679 where: short stacking energy: -119.320 Base-Backbone interact. energy: 0.759 local terms energy: -145.310468 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -377.425181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.425181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.425181 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.085 local terms energy: -139.739742 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -402.527759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.527759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.527759 (E_RNA) where: Base-Base interactions energy: -277.489 where: short stacking energy: -116.060 Base-Backbone interact. energy: 0.416 local terms energy: -125.454883 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.968846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968846 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -180.303 Base-Backbone interact. energy: -0.065 local terms energy: -174.754989 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -583.408448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408448 (E_RNA) where: Base-Base interactions energy: -400.467 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.781 local terms energy: -182.160247 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -580.779547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779547 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.737 local terms energy: -186.808449 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -580.943690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943690 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.246 local terms energy: -174.084528 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -559.811141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.811141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.811141 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.720 local terms energy: -173.585621 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -550.863230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863230 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.042 local terms energy: -164.549704 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -529.859376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.859376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859376 (E_RNA) where: Base-Base interactions energy: -381.137 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.463 local terms energy: -148.259923 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -445.971750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.971750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.971750 (E_RNA) where: Base-Base interactions energy: -309.690 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.529 local terms energy: -135.752654 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -412.045804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.045804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.045804 (E_RNA) where: Base-Base interactions energy: -284.093 where: short stacking energy: -125.095 Base-Backbone interact. energy: 0.095 local terms energy: -128.047938 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -27.555 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -380.252948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.252948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.252948 (E_RNA) where: Base-Base interactions energy: -247.873 where: short stacking energy: -113.281 Base-Backbone interact. energy: 0.231 local terms energy: -132.610106 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -609.080422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080422 (E_RNA) where: Base-Base interactions energy: -420.422 where: short stacking energy: -182.257 Base-Backbone interact. energy: -0.576 local terms energy: -188.082567 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -54.303 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -592.880248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880248 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -184.962 Base-Backbone interact. energy: -0.190 local terms energy: -178.720851 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -577.080076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080076 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -170.610 Base-Backbone interact. energy: 0.816 local terms energy: -172.820090 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -579.526019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526019 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.001 local terms energy: -184.527865 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -50.928 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -560.406379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406379 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.089 local terms energy: -176.170034 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -549.747538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.747538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.747538 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.551 local terms energy: -162.629782 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.753 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -488.281462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.281462 (E_RNA) where: Base-Base interactions energy: -346.989 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.353 local terms energy: -140.939682 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -31.714 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -438.553391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.553391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.553391 (E_RNA) where: Base-Base interactions energy: -302.306 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.554 local terms energy: -135.693186 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -409.274323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.274323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.274323 (E_RNA) where: Base-Base interactions energy: -272.637 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.485 local terms energy: -136.152238 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -397.162874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.162874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.162874 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -114.162 Base-Backbone interact. energy: 2.284 local terms energy: -143.023009 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -610.075864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.075864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.075864 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -181.689 Base-Backbone interact. energy: -0.174 local terms energy: -187.867649 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -56.582 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: 430 Temperature: 0.950000 Total energy: -597.956680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956680 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.249 local terms energy: -178.952579 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -582.423537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.423537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423537 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.915 local terms energy: -173.673584 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -573.479219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479219 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.319 local terms energy: -162.532115 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -571.052214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052214 (E_RNA) where: Base-Base interactions energy: -408.899 where: short stacking energy: -176.938 Base-Backbone interact. energy: -0.112 local terms energy: -162.041087 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -55.041 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -554.140587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.140587 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -173.471 Base-Backbone interact. energy: 0.951 local terms energy: -166.721555 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -501.989701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.989701 (E_RNA) where: Base-Base interactions energy: -345.948 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.179 local terms energy: -155.862844 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -23.415 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: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -431.795905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.795905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.795905 (E_RNA) where: Base-Base interactions energy: -298.103 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.170 local terms energy: -133.522764 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -28.146 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -398.880995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.880995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.880995 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.807 local terms energy: -135.124833 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.061 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: 430 Temperature: 1.350000 Total energy: -399.872086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.872086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.872086 (E_RNA) where: Base-Base interactions energy: -268.738 where: short stacking energy: -107.826 Base-Backbone interact. energy: 0.240 local terms energy: -131.373634 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -613.717541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.717541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.717541 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -185.522 Base-Backbone interact. energy: -0.009 local terms energy: -193.917324 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -594.041116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.041116 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.091 local terms energy: -175.768017 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -22.829 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.086498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086498 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.756 local terms energy: -169.175867 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.556 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -566.080429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.080429 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.594 local terms energy: -177.400708 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -47.294 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -595.461884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461884 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -171.096 Base-Backbone interact. energy: 1.518 local terms energy: -170.007369 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -543.872668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872668 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -161.828 Base-Backbone interact. energy: -1.216 local terms energy: -153.009121 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -510.171492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.171492 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -156.744 Base-Backbone interact. energy: -1.004 local terms energy: -145.316420 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -416.536793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.536793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536793 (E_RNA) where: Base-Base interactions energy: -295.378 where: short stacking energy: -128.093 Base-Backbone interact. energy: -0.182 local terms energy: -120.977040 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -422.758977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.758977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.758977 (E_RNA) where: Base-Base interactions energy: -284.446 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.395 local terms energy: -137.917564 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -24.813 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -391.305935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.305935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.305935 (E_RNA) where: Base-Base interactions energy: -262.357 where: short stacking energy: -115.789 Base-Backbone interact. energy: 0.402 local terms energy: -129.351322 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -616.987965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.987965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987965 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -178.775 Base-Backbone interact. energy: -0.286 local terms energy: -192.303079 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -611.148093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.148093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148093 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -191.471 Base-Backbone interact. energy: -0.451 local terms energy: -194.807052 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -574.014795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014795 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.281 local terms energy: -160.410865 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -572.541373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.541373 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.052 local terms energy: -171.500633 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -17.668 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -544.032979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.032979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.032979 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.632 local terms energy: -166.558048 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -542.464568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.464568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464568 (E_RNA) where: Base-Base interactions energy: -375.704 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.449 local terms energy: -166.311576 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -485.980813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.980813 (E_RNA) where: Base-Base interactions energy: -334.312 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.024 local terms energy: -151.644616 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -428.811423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.811423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.811423 (E_RNA) where: Base-Base interactions energy: -294.253 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.316 local terms energy: -134.242950 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -410.538283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.538283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.538283 (E_RNA) where: Base-Base interactions energy: -275.092 where: short stacking energy: -116.293 Base-Backbone interact. energy: 0.111 local terms energy: -135.557991 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -399.287563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.287563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.287563 (E_RNA) where: Base-Base interactions energy: -263.534 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.967 local terms energy: -134.786929 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -610.702861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.702861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.702861 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -185.679 Base-Backbone interact. energy: -0.333 local terms energy: -191.084659 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -603.202982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202982 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -187.490 Base-Backbone interact. energy: 0.731 local terms energy: -186.267872 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -56.745 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -580.733270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.733270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733270 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.860 local terms energy: -166.836545 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -561.839468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839468 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -158.142 Base-Backbone interact. energy: 0.294 local terms energy: -176.833605 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.616 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -562.267848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267848 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -172.179 Base-Backbone interact. energy: 0.529 local terms energy: -156.071504 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -542.578002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.578002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.578002 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.645 local terms energy: -166.552105 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -522.113536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.113536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.113536 (E_RNA) where: Base-Base interactions energy: -360.922 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.238 local terms energy: -160.953094 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -425.949390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.949390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.949390 (E_RNA) where: Base-Base interactions energy: -279.218 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.062 local terms energy: -146.669702 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -29.317 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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -423.228300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.228300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.228300 (E_RNA) where: Base-Base interactions energy: -298.404 where: short stacking energy: -118.078 Base-Backbone interact. energy: -0.516 local terms energy: -124.308072 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -28.744 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -398.559868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.559868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.559868 (E_RNA) where: Base-Base interactions energy: -273.296 where: short stacking energy: -114.306 Base-Backbone interact. energy: 0.795 local terms energy: -126.058611 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -613.672349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.672349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.672349 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.455 local terms energy: -187.619519 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -591.774798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774798 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.843 local terms energy: -178.090350 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -585.254234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254234 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -175.990 Base-Backbone interact. energy: -1.155 local terms energy: -179.257623 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -53.076 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -584.498609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.498609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498609 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.606 local terms energy: -169.168624 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -556.458495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458495 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.008 local terms energy: -166.546322 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -552.933721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933721 (E_RNA) where: Base-Base interactions energy: -387.723 where: short stacking energy: -163.346 Base-Backbone interact. energy: 1.913 local terms energy: -167.123949 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -429.887856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.887856 (E_RNA) where: Base-Base interactions energy: -294.643 where: short stacking energy: -130.910 Base-Backbone interact. energy: 0.183 local terms energy: -135.428664 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -534.809948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809948 (E_RNA) where: Base-Base interactions energy: -375.713 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.357 local terms energy: -158.740467 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -454.618146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.618146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.618146 (E_RNA) where: Base-Base interactions energy: -309.111 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.280 local terms energy: -145.227171 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -28.681 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -393.688179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.688179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.688179 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -109.747 Base-Backbone interact. energy: -1.853 local terms energy: -115.629709 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -21.488 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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -609.309616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.309616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.309616 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -193.347 Base-Backbone interact. energy: -0.002 local terms energy: -191.271076 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -23.855 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: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -603.302486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.302486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302486 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -177.960 Base-Backbone interact. energy: -0.243 local terms energy: -180.779746 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -588.582866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.582866 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.275 local terms energy: -182.105032 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -592.728700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728700 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -179.715 Base-Backbone interact. energy: -1.222 local terms energy: -176.172035 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -55.678 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: 435 Temperature: 1.100000 Total energy: -566.025707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025707 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.001 local terms energy: -173.913469 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -531.610994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.610994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.610994 (E_RNA) where: Base-Base interactions energy: -376.550 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.177 local terms energy: -154.884051 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -423.287688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.287688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.287688 (E_RNA) where: Base-Base interactions energy: -285.311 where: short stacking energy: -122.060 Base-Backbone interact. energy: 0.623 local terms energy: -138.599122 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -513.526122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.526122 (E_RNA) where: Base-Base interactions energy: -352.246 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.552 local terms energy: -160.728267 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -473.582796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.582796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.582796 (E_RNA) where: Base-Base interactions energy: -323.388 where: short stacking energy: -131.568 Base-Backbone interact. energy: -1.924 local terms energy: -148.270662 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -37.600 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -392.718392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.718392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.718392 (E_RNA) where: Base-Base interactions energy: -264.227 where: short stacking energy: -102.138 Base-Backbone interact. energy: 0.024 local terms energy: -128.514779 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.946951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946951 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -195.222 Base-Backbone interact. energy: -0.574 local terms energy: -187.666880 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -55.188 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -595.350322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350322 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -178.571 Base-Backbone interact. energy: -1.350 local terms energy: -162.602953 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -589.724263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.724263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.724263 (E_RNA) where: Base-Base interactions energy: -405.273 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.217 local terms energy: -184.234875 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -52.236 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -578.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.131756 (E_RNA) where: Base-Base interactions energy: -399.017 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.115 local terms energy: -178.999804 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -578.529304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.529304 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.595 local terms energy: -173.969235 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -50.544 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -546.567235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.567235 (E_RNA) where: Base-Base interactions energy: -381.416 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.107 local terms energy: -165.044267 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -43.142 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -550.227215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.227215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.227215 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -156.066 Base-Backbone interact. energy: 0.253 local terms energy: -164.945344 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -45.475 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: 436 Temperature: 1.250000 Total energy: -409.931346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.931346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.931346 (E_RNA) where: Base-Base interactions energy: -279.392 where: short stacking energy: -120.915 Base-Backbone interact. energy: 1.662 local terms energy: -132.201178 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -26.123 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: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -486.338154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.338154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.338154 (E_RNA) where: Base-Base interactions energy: -344.788 where: short stacking energy: -144.582 Base-Backbone interact. energy: -0.550 local terms energy: -141.000107 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -409.842707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.842707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.842707 (E_RNA) where: Base-Base interactions energy: -273.690 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.183 local terms energy: -135.970069 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -24.246 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: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -615.250603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.250603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.250603 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -185.850 Base-Backbone interact. energy: -0.082 local terms energy: -184.759878 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -603.356949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356949 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.166 local terms energy: -177.503877 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -578.577180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.577180 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.623 local terms energy: -177.045850 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.314621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314621 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.568 local terms energy: -177.266116 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -561.527987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.527987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.527987 (E_RNA) where: Base-Base interactions energy: -395.375 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.792 local terms energy: -165.361277 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -19.577 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -541.525587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.525587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525587 (E_RNA) where: Base-Base interactions energy: -377.471 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.056 local terms energy: -163.998792 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -520.175906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.175906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.175906 (E_RNA) where: Base-Base interactions energy: -370.554 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.863 local terms energy: -148.759239 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -43.368 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -496.470214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.470214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.470214 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -136.316 Base-Backbone interact. energy: 0.625 local terms energy: -150.506834 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -401.130612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.130612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130612 (E_RNA) where: Base-Base interactions energy: -271.976 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.329 local terms energy: -128.825624 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.048 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -404.661692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.661692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.661692 (E_RNA) where: Base-Base interactions energy: -280.923 where: short stacking energy: -121.281 Base-Backbone interact. energy: 2.590 local terms energy: -126.328760 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -614.791052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.791052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.791052 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -191.499 Base-Backbone interact. energy: -0.123 local terms energy: -195.072756 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -601.910639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.910639 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.170 local terms energy: -168.405980 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -25.616 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -589.771301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771301 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.098 local terms energy: -179.814071 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.130 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: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -569.555673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555673 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.795 local terms energy: -177.083364 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -550.972754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.972754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972754 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.124 local terms energy: -168.631615 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.945478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945478 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.471 local terms energy: -167.013740 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -530.732672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.732672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732672 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.085 local terms energy: -154.853545 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.770 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -491.001389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.001389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.001389 (E_RNA) where: Base-Base interactions energy: -345.181 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.029 local terms energy: -145.791377 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -417.190860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.190860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.190860 (E_RNA) where: Base-Base interactions energy: -285.448 where: short stacking energy: -116.488 Base-Backbone interact. energy: -0.175 local terms energy: -131.567213 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -389.177732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.177732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.177732 (E_RNA) where: Base-Base interactions energy: -264.805 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.138 local terms energy: -124.234251 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -22.189 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -614.247534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.247534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.247534 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -188.765 Base-Backbone interact. energy: -0.955 local terms energy: -186.528261 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -53.345 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -616.369789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.369789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.369789 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.012 local terms energy: -184.190995 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -53.889 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -585.003376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.003376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.003376 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.643 local terms energy: -179.398663 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -574.174916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174916 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.039 local terms energy: -173.538851 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -549.811781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811781 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -150.794 Base-Backbone interact. energy: -1.006 local terms energy: -161.510659 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -547.619892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.619892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.619892 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.782 local terms energy: -164.911980 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -542.024687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.024687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024687 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.196 local terms energy: -157.821945 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -42.403 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -492.351524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.351524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.351524 (E_RNA) where: Base-Base interactions energy: -328.252 where: short stacking energy: -126.642 Base-Backbone interact. energy: 0.797 local terms energy: -164.896969 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -39.310 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -395.382876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382876 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -114.471 Base-Backbone interact. energy: -1.180 local terms energy: -136.458832 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -396.810231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.810231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.810231 (E_RNA) where: Base-Base interactions energy: -273.221 where: short stacking energy: -125.393 Base-Backbone interact. energy: -0.454 local terms energy: -123.134684 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -630.083993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.083993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.083993 (E_RNA) where: Base-Base interactions energy: -450.126 where: short stacking energy: -184.986 Base-Backbone interact. energy: -0.018 local terms energy: -179.939699 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -602.584232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584232 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -187.289 Base-Backbone interact. energy: -0.042 local terms energy: -182.416035 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -585.582418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582418 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.207 local terms energy: -179.743584 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -55.400 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -581.840692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840692 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.596 local terms energy: -180.971843 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -561.811829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811829 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.633 local terms energy: -166.084315 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -533.714795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.714795 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -158.191 Base-Backbone interact. energy: 2.732 local terms energy: -149.097717 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -510.115224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.115224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.115224 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.528 local terms energy: -162.912774 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -512.972297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972297 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.188 local terms energy: -154.080825 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -40.503 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -406.314069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.314069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.314069 (E_RNA) where: Base-Base interactions energy: -279.664 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.343 local terms energy: -126.307050 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -29.063 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -379.200128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.200128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.200128 (E_RNA) where: Base-Base interactions energy: -248.819 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.397 local terms energy: -129.984093 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -621.754975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.754975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.754975 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.202 local terms energy: -182.639418 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -53.195 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: 441 Temperature: 0.950000 Total energy: -590.246591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246591 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -179.282 Base-Backbone interact. energy: -0.104 local terms energy: -173.402396 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -585.118120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118120 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -181.671 Base-Backbone interact. energy: -0.073 local terms energy: -178.009129 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -568.011515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011515 (E_RNA) where: Base-Base interactions energy: -388.744 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.850 local terms energy: -178.417672 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -28.031 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: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -575.327791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327791 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.009 local terms energy: -165.579245 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -25.429 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: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -543.205715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.205715 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.118 local terms energy: -162.613471 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.517 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: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -480.524366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.524366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.524366 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -144.611 Base-Backbone interact. energy: -1.183 local terms energy: -146.501997 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -40.830 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -521.365195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.365195 (E_RNA) where: Base-Base interactions energy: -362.314 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.781 local terms energy: -158.270302 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -13.150 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -411.910921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.910921 (E_RNA) where: Base-Base interactions energy: -278.089 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.183 local terms energy: -133.639300 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -32.692 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: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -390.047515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.047515 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -110.653 Base-Backbone interact. energy: 1.049 local terms energy: -123.434537 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -626.460547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.460547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.460547 (E_RNA) where: Base-Base interactions energy: -445.979 where: short stacking energy: -177.576 Base-Backbone interact. energy: 1.610 local terms energy: -182.091120 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -53.401 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -597.956813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956813 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -193.596 Base-Backbone interact. energy: -0.917 local terms energy: -174.415664 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -589.923693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923693 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -171.968 Base-Backbone interact. energy: 0.338 local terms energy: -177.215473 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -553.265983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.265983 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.228 local terms energy: -168.411375 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -17.427 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: 442 Temperature: 1.100000 Total energy: -569.749198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749198 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.782 local terms energy: -162.929990 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -558.701418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701418 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.199 local terms energy: -166.017324 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.946 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -546.216916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.216916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216916 (E_RNA) where: Base-Base interactions energy: -372.635 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.405 local terms energy: -173.176024 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -476.815662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815662 (E_RNA) where: Base-Base interactions energy: -326.100 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.215 local terms energy: -150.500472 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -413.019942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.019942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.019942 (E_RNA) where: Base-Base interactions energy: -270.574 where: short stacking energy: -109.884 Base-Backbone interact. energy: -0.350 local terms energy: -142.095062 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -392.232288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.232288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.232288 (E_RNA) where: Base-Base interactions energy: -261.627 where: short stacking energy: -105.747 Base-Backbone interact. energy: -1.178 local terms energy: -129.427834 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -612.940571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.940571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.940571 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -177.321 Base-Backbone interact. energy: -0.033 local terms energy: -172.795345 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.490927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490927 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -181.248 Base-Backbone interact. energy: -0.303 local terms energy: -186.353180 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -592.215847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.215847 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.423 local terms energy: -175.314019 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -49.331 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: 443 Temperature: 1.050000 Total energy: -577.835389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.835389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835389 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -185.452 Base-Backbone interact. energy: -0.999 local terms energy: -162.947693 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -567.479998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.479998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479998 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.315 local terms energy: -170.940234 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -48.460 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: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -543.212697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.212697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212697 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -154.550 Base-Backbone interact. energy: 0.867 local terms energy: -154.045597 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -42.343 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: 443 Temperature: 1.200000 Total energy: -541.697631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.697631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.697631 (E_RNA) where: Base-Base interactions energy: -375.766 where: short stacking energy: -151.468 Base-Backbone interact. energy: -1.483 local terms energy: -164.448933 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -463.701016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.701016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.701016 (E_RNA) where: Base-Base interactions energy: -323.240 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.047 local terms energy: -140.413575 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -413.574559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.574559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.574559 (E_RNA) where: Base-Base interactions energy: -282.936 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.130 local terms energy: -130.508488 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -387.712408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.712408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.712408 (E_RNA) where: Base-Base interactions energy: -246.957 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.259 local terms energy: -140.496156 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -620.068886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.068886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.068886 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.098 local terms energy: -181.272787 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -50.760 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -606.857990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857990 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -177.054 Base-Backbone interact. energy: -0.788 local terms energy: -198.006757 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -581.726432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726432 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.482 local terms energy: -172.936620 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -582.814999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.814999 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -171.602 Base-Backbone interact. energy: 0.399 local terms energy: -171.814039 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.566 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -559.776828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.776828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776828 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.173 local terms energy: -169.775334 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -27.220 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -531.743212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.743212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.743212 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -144.944 Base-Backbone interact. energy: -1.408 local terms energy: -159.784517 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -547.612321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.612321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612321 (E_RNA) where: Base-Base interactions energy: -389.407 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.228 local terms energy: -157.976619 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.747 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -418.482921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.482921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.482921 (E_RNA) where: Base-Base interactions energy: -284.997 where: short stacking energy: -121.945 Base-Backbone interact. energy: -1.029 local terms energy: -132.457415 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -400.060469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.060469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.060469 (E_RNA) where: Base-Base interactions energy: -272.662 where: short stacking energy: -120.085 Base-Backbone interact. energy: 0.240 local terms energy: -127.638186 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -413.561955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.561955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.561955 (E_RNA) where: Base-Base interactions energy: -285.391 where: short stacking energy: -128.952 Base-Backbone interact. energy: -0.411 local terms energy: -127.760515 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -27.236 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -605.700143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700143 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -176.676 Base-Backbone interact. energy: -0.058 local terms energy: -191.566043 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -608.160926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.160926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.160926 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -177.558 Base-Backbone interact. energy: -0.642 local terms energy: -198.356263 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -590.285098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285098 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.015 local terms energy: -175.372518 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.768 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: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -573.651854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.651854 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.333 local terms energy: -172.456404 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -558.485358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485358 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -166.409 Base-Backbone interact. energy: 0.174 local terms energy: -165.008756 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -46.113 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: 445 Temperature: 1.150000 Total energy: -543.034722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034722 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.100 local terms energy: -158.629134 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -44.658 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -559.918823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.918823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918823 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.231 local terms energy: -172.019690 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -360.860641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.860641 (E_RNA) where: Base-Base interactions energy: -226.776 where: short stacking energy: -106.219 Base-Backbone interact. energy: 0.055 local terms energy: -134.138756 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -417.780686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.780686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.780686 (E_RNA) where: Base-Base interactions energy: -294.148 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.580 local terms energy: -123.051999 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -403.672604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.672604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.672604 (E_RNA) where: Base-Base interactions energy: -275.741 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.152 local terms energy: -127.780163 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -614.066357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.066357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.066357 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -190.651 Base-Backbone interact. energy: -0.018 local terms energy: -200.704855 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -589.538737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538737 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.349 local terms energy: -180.573334 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -582.947612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947612 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -176.566 Base-Backbone interact. energy: -0.308 local terms energy: -168.399467 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.224 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -582.703927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.703927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703927 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.249 local terms energy: -180.550267 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.568 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -569.942791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942791 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -163.324 Base-Backbone interact. energy: -1.135 local terms energy: -168.700006 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -46.512 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: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -547.046220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.046220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.046220 (E_RNA) where: Base-Base interactions energy: -379.252 where: short stacking energy: -153.724 Base-Backbone interact. energy: -1.356 local terms energy: -166.437556 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -542.970108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.970108 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.739 local terms energy: -160.008140 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -366.595946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.595946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.595946 (E_RNA) where: Base-Base interactions energy: -250.062 where: short stacking energy: -109.533 Base-Backbone interact. energy: -1.216 local terms energy: -115.317964 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -24.960 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: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -400.915129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.915129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.915129 (E_RNA) where: Base-Base interactions energy: -262.333 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.532 local terms energy: -138.050189 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -389.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.832514 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.014 local terms energy: -132.083091 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -23.854 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.216551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.216551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.216551 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -183.838 Base-Backbone interact. energy: -0.016 local terms energy: -180.669489 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -55.084 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -589.691033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691033 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -180.131 Base-Backbone interact. energy: -0.007 local terms energy: -173.046707 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -582.737259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737259 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.364 local terms energy: -171.051926 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -580.758451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758451 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -166.818 Base-Backbone interact. energy: -1.709 local terms energy: -177.752765 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -566.769862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769862 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.614 local terms energy: -169.541104 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -542.708874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.708874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708874 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.647 local terms energy: -156.375735 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -43.163 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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -539.726043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.726043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.726043 (E_RNA) where: Base-Base interactions energy: -389.425 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.015 local terms energy: -150.285535 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -415.579309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.579309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.579309 (E_RNA) where: Base-Base interactions energy: -270.891 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.721 local terms energy: -143.966878 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -346.601838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.601838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601838 (E_RNA) where: Base-Base interactions energy: -233.669 where: short stacking energy: -100.504 Base-Backbone interact. energy: 0.086 local terms energy: -113.018819 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -393.490725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.490725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.490725 (E_RNA) where: Base-Base interactions energy: -252.700 where: short stacking energy: -108.378 Base-Backbone interact. energy: 0.666 local terms energy: -141.456724 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -613.201548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.201548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.201548 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -177.631 Base-Backbone interact. energy: -1.974 local terms energy: -197.342964 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -586.066685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066685 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.170 local terms energy: -179.472508 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -52.793 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -587.526828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.526828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.526828 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.275 local terms energy: -170.562626 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.009 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -560.931727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.931727 (E_RNA) where: Base-Base interactions energy: -389.693 where: short stacking energy: -158.357 Base-Backbone interact. energy: 0.213 local terms energy: -171.451410 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -559.988440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988440 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.741 local terms energy: -170.638263 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -551.877479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.877479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.877479 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -168.943 Base-Backbone interact. energy: -1.436 local terms energy: -169.246197 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -548.144065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144065 (E_RNA) where: Base-Base interactions energy: -372.799 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.016 local terms energy: -175.328554 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.321 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -407.372664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.372664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.372664 (E_RNA) where: Base-Base interactions energy: -270.976 where: short stacking energy: -122.361 Base-Backbone interact. energy: 1.485 local terms energy: -137.881626 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -416.023272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.023272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.023272 (E_RNA) where: Base-Base interactions energy: -278.576 where: short stacking energy: -121.452 Base-Backbone interact. energy: 0.016 local terms energy: -137.463811 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -356.883196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.883196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.883196 (E_RNA) where: Base-Base interactions energy: -241.126 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.425 local terms energy: -115.332217 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -17.245 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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -605.357201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.357201 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.297 local terms energy: -186.624594 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -583.353035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353035 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -176.844 Base-Backbone interact. energy: 0.591 local terms energy: -165.642194 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -574.037352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.037352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037352 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.473 local terms energy: -171.573592 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -575.508912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508912 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.526 local terms energy: -180.044696 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -571.562198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562198 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.485 local terms energy: -169.465552 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -556.109487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.109487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109487 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.022 local terms energy: -170.419410 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -548.661115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661115 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.748 local terms energy: -153.925160 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -38.760 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -421.429317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.429317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.429317 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -115.151 Base-Backbone interact. energy: -0.874 local terms energy: -147.906929 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -412.590150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.590150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.590150 (E_RNA) where: Base-Base interactions energy: -274.965 where: short stacking energy: -114.221 Base-Backbone interact. energy: -2.243 local terms energy: -135.382000 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -349.239501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.239501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.239501 (E_RNA) where: Base-Base interactions energy: -227.470 where: short stacking energy: -107.124 Base-Backbone interact. energy: 0.600 local terms energy: -122.369075 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -604.471839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471839 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -175.671 Base-Backbone interact. energy: 0.948 local terms energy: -186.718160 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -594.665136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665136 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.047 local terms energy: -184.240847 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -592.843968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.843968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.843968 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.402 local terms energy: -181.884459 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -565.637159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637159 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.099 local terms energy: -175.873997 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -571.591596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.591596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591596 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.170 local terms energy: -172.071758 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -13.633 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -549.377495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377495 (E_RNA) where: Base-Base interactions energy: -395.130 where: short stacking energy: -164.826 Base-Backbone interact. energy: 0.352 local terms energy: -154.599307 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -46.354 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: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -540.497792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.497792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.497792 (E_RNA) where: Base-Base interactions energy: -381.951 where: short stacking energy: -143.453 Base-Backbone interact. energy: 0.141 local terms energy: -158.687126 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -417.451339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.451339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.451339 (E_RNA) where: Base-Base interactions energy: -278.084 where: short stacking energy: -132.713 Base-Backbone interact. energy: 0.226 local terms energy: -139.593902 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -403.234114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.234114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.234114 (E_RNA) where: Base-Base interactions energy: -274.429 where: short stacking energy: -114.622 Base-Backbone interact. energy: 2.026 local terms energy: -130.830809 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -351.525337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.525337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.525337 (E_RNA) where: Base-Base interactions energy: -234.926 where: short stacking energy: -93.127 Base-Backbone interact. energy: 1.046 local terms energy: -117.645123 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -611.714018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.714018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.714018 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -181.022 Base-Backbone interact. energy: -1.573 local terms energy: -193.786763 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.221874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221874 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.684 local terms energy: -173.598526 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -576.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712230 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -169.000 Base-Backbone interact. energy: -1.020 local terms energy: -182.529676 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -564.647390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.647390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647390 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.085 local terms energy: -159.907327 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -556.674433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674433 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.041 local terms energy: -163.162098 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -561.369572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369572 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -156.238 Base-Backbone interact. energy: -1.098 local terms energy: -172.278761 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.446 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -549.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302829 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.019 local terms energy: -150.595882 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -432.461124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.461124 (E_RNA) where: Base-Base interactions energy: -281.206 where: short stacking energy: -127.178 Base-Backbone interact. energy: -0.818 local terms energy: -150.437123 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -390.563828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.563828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.563828 (E_RNA) where: Base-Base interactions energy: -265.873 where: short stacking energy: -103.233 Base-Backbone interact. energy: -1.171 local terms energy: -123.519313 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -364.237556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.237556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.237556 (E_RNA) where: Base-Base interactions energy: -229.124 where: short stacking energy: -89.582 Base-Backbone interact. energy: 0.146 local terms energy: -135.259131 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -609.022538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022538 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.918 local terms energy: -176.859536 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -56.238 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -597.380375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380375 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -182.140 Base-Backbone interact. energy: -0.836 local terms energy: -183.331082 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -586.991173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.991173 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.725 local terms energy: -169.978005 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -30.079 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: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -578.998362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.998362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.998362 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -174.391 Base-Backbone interact. energy: 1.536 local terms energy: -167.817288 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.016 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -567.099899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099899 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.364 local terms energy: -168.594159 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -557.601504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.601504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601504 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.472 local terms energy: -162.471066 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -552.353184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353184 (E_RNA) where: Base-Base interactions energy: -388.419 where: short stacking energy: -150.939 Base-Backbone interact. energy: 0.143 local terms energy: -164.076625 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.769 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -426.339900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.339900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.339900 (E_RNA) where: Base-Base interactions energy: -280.951 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.810 local terms energy: -144.579609 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -354.693719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.693719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.693719 (E_RNA) where: Base-Base interactions energy: -232.342 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.224 local terms energy: -122.127592 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -382.859553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.859553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.859553 (E_RNA) where: Base-Base interactions energy: -246.033 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.085 local terms energy: -136.740871 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -605.172082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172082 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -181.071 Base-Backbone interact. energy: -1.923 local terms energy: -168.267618 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -598.333579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333579 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -180.532 Base-Backbone interact. energy: -0.038 local terms energy: -167.392005 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -24.576 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -586.349845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.349845 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.377 local terms energy: -177.676919 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -54.818 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -578.352441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352441 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.730 local terms energy: -180.595573 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -577.416110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416110 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.221 local terms energy: -175.205868 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -567.618301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618301 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.595 local terms energy: -160.298647 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -552.416726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.416726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416726 (E_RNA) where: Base-Base interactions energy: -385.798 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.066 local terms energy: -166.552297 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -42.534 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: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -422.323631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.323631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.323631 (E_RNA) where: Base-Base interactions energy: -288.890 where: short stacking energy: -133.877 Base-Backbone interact. energy: -1.046 local terms energy: -132.387931 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -351.132478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.132478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.132478 (E_RNA) where: Base-Base interactions energy: -238.788 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.541 local terms energy: -111.804047 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -388.159213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.159213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.159213 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -113.934 Base-Backbone interact. energy: 1.818 local terms energy: -140.746336 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -609.547928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.547928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547928 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -180.698 Base-Backbone interact. energy: -0.780 local terms energy: -184.392301 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -594.922291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.922291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922291 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.051 local terms energy: -184.418047 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -593.908421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.908421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908421 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.409 local terms energy: -172.257896 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -580.576481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576481 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.145 local terms energy: -176.206420 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.704 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -576.835267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.835267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.835267 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.660 local terms energy: -180.693181 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.601 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -557.304917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304917 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -162.972 Base-Backbone interact. energy: 0.491 local terms energy: -162.577214 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -549.149001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.149001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149001 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.190 local terms energy: -164.175978 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -406.432946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.432946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.432946 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.466 local terms energy: -136.047579 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -403.604550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.604550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.604550 (E_RNA) where: Base-Base interactions energy: -272.769 where: short stacking energy: -118.936 Base-Backbone interact. energy: 0.039 local terms energy: -130.874549 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -22.489 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -347.416853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.416853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.416853 (E_RNA) where: Base-Base interactions energy: -214.647 where: short stacking energy: -99.703 Base-Backbone interact. energy: 0.211 local terms energy: -132.980367 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -21.437 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: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -599.923853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923853 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -178.868 Base-Backbone interact. energy: -0.860 local terms energy: -186.251120 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -595.121226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.121226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121226 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -169.970 Base-Backbone interact. energy: -1.278 local terms energy: -181.099860 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -585.852161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852161 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.345 local terms energy: -182.776111 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -55.132 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -576.177595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177595 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -168.387 Base-Backbone interact. energy: 0.312 local terms energy: -170.686757 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -564.754819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.754819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754819 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.998 local terms energy: -164.163117 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -46.359 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -550.334150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334150 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.017 local terms energy: -155.272985 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -543.689676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.689676 (E_RNA) where: Base-Base interactions energy: -395.705 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.419 local terms energy: -147.565294 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -42.810 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -422.179937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.179937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.179937 (E_RNA) where: Base-Base interactions energy: -295.431 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.626 local terms energy: -126.122404 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -406.497121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.497121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.497121 (E_RNA) where: Base-Base interactions energy: -283.405 where: short stacking energy: -125.645 Base-Backbone interact. energy: -0.144 local terms energy: -122.948529 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -34.414 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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -334.745567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.745567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.745567 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -102.917 Base-Backbone interact. energy: 0.501 local terms energy: -101.715870 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -19.035 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -609.875975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875975 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.316 local terms energy: -191.976272 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -54.232 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -597.452670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.452670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452670 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.384 local terms energy: -171.519888 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -589.181511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.181511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181511 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.006 local terms energy: -171.590382 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.910 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -565.506046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.506046 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -153.122 Base-Backbone interact. energy: -2.229 local terms energy: -166.473528 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -43.678 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -558.422073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.422073 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -164.510 Base-Backbone interact. energy: 0.136 local terms energy: -160.582356 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -552.261171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.261171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.261171 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.709 local terms energy: -160.272386 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -541.876982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.876982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876982 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.068 local terms energy: -153.438604 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -442.974450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.974450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.974450 (E_RNA) where: Base-Base interactions energy: -296.414 where: short stacking energy: -117.104 Base-Backbone interact. energy: 1.073 local terms energy: -147.633702 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -410.003354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.003354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.003354 (E_RNA) where: Base-Base interactions energy: -276.432 where: short stacking energy: -116.266 Base-Backbone interact. energy: -0.211 local terms energy: -133.360493 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -361.308574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.308574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.308574 (E_RNA) where: Base-Base interactions energy: -240.807 where: short stacking energy: -108.003 Base-Backbone interact. energy: -1.078 local terms energy: -119.423521 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -607.543363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.543363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.543363 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -178.124 Base-Backbone interact. energy: -1.309 local terms energy: -186.237207 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -58.016 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -598.797960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797960 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -178.597 Base-Backbone interact. energy: -0.017 local terms energy: -180.964440 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -580.352845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.352845 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.461 local terms energy: -162.692505 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -28.315 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: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -565.554606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.554606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554606 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.766 local terms energy: -171.281700 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -566.258881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.258881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.258881 (E_RNA) where: Base-Base interactions energy: -398.110 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.430 local terms energy: -167.719492 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.487 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -568.264757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264757 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -158.470 Base-Backbone interact. energy: -1.336 local terms energy: -166.168025 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -556.762307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762307 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -158.307 Base-Backbone interact. energy: -1.608 local terms energy: -163.504696 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -479.021356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.021356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.021356 (E_RNA) where: Base-Base interactions energy: -326.920 where: short stacking energy: -128.150 Base-Backbone interact. energy: -0.328 local terms energy: -151.772990 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -399.934669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.934669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.934669 (E_RNA) where: Base-Base interactions energy: -275.291 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.262 local terms energy: -124.381157 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -9.234 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -30.550 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -331.460156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.460156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.460156 (E_RNA) where: Base-Base interactions energy: -221.599 where: short stacking energy: -85.755 Base-Backbone interact. energy: 1.184 local terms energy: -111.044803 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -609.931471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.931471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931471 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.080 local terms energy: -188.615351 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -598.947821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.947821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947821 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -185.708 Base-Backbone interact. energy: -0.043 local terms energy: -187.696069 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -585.820151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820151 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -183.806 Base-Backbone interact. energy: -0.299 local terms energy: -175.762260 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -569.531612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531612 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.298 local terms energy: -163.896440 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -574.990122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.990122 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.017 local terms energy: -170.128633 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -557.813077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813077 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.290 local terms energy: -163.721907 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.940 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -550.812364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812364 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -149.455 Base-Backbone interact. energy: 0.036 local terms energy: -159.381552 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -44.166 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -426.570587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.570587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.570587 (E_RNA) where: Base-Base interactions energy: -286.321 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.386 local terms energy: -139.864045 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -421.225730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.225730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.225730 (E_RNA) where: Base-Base interactions energy: -276.514 where: short stacking energy: -113.391 Base-Backbone interact. energy: -0.021 local terms energy: -144.690714 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -346.258396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.258396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.258396 (E_RNA) where: Base-Base interactions energy: -221.908 where: short stacking energy: -111.362 Base-Backbone interact. energy: 1.134 local terms energy: -125.484705 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -608.669164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.669164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669164 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.285 local terms energy: -179.136989 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -55.622 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -597.794677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.794677 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -190.085 Base-Backbone interact. energy: 0.318 local terms energy: -174.331728 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -580.818360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818360 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -169.285 Base-Backbone interact. energy: -1.536 local terms energy: -165.957390 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -43.335 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -580.702791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702791 (E_RNA) where: Base-Base interactions energy: -405.265 where: short stacking energy: -163.108 Base-Backbone interact. energy: -1.431 local terms energy: -174.006668 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -52.956 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -571.529203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.529203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.529203 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -162.222 Base-Backbone interact. energy: -1.001 local terms energy: -164.932950 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -553.468954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.468954 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.239 local terms energy: -173.443192 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.840 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -554.160355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160355 (E_RNA) where: Base-Base interactions energy: -378.035 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.574 local terms energy: -175.551406 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -425.303228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.303228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.303228 (E_RNA) where: Base-Base interactions energy: -280.472 where: short stacking energy: -121.922 Base-Backbone interact. energy: 0.384 local terms energy: -145.215072 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -407.296985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.296985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.296985 (E_RNA) where: Base-Base interactions energy: -275.848 where: short stacking energy: -113.398 Base-Backbone interact. energy: 0.638 local terms energy: -132.087483 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -26.380 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -337.888548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.888548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.888548 (E_RNA) where: Base-Base interactions energy: -209.480 where: short stacking energy: -93.796 Base-Backbone interact. energy: -0.579 local terms energy: -127.829207 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -598.694507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694507 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.018 local terms energy: -179.278650 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -52.370 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -607.475722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.475722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.475722 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -186.168 Base-Backbone interact. energy: -0.282 local terms energy: -181.533186 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -598.477583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477583 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -193.661 Base-Backbone interact. energy: -0.535 local terms energy: -178.178141 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -56.637 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -572.520439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520439 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -182.603 Base-Backbone interact. energy: -0.309 local terms energy: -165.877877 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -567.495901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495901 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.067 local terms energy: -174.933040 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -565.219609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219609 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.500 local terms energy: -169.897587 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -23.481 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -540.250722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.250722 (E_RNA) where: Base-Base interactions energy: -381.603 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.167 local terms energy: -158.481329 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -46.242 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -402.507377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.507377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.507377 (E_RNA) where: Base-Base interactions energy: -275.646 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.160 local terms energy: -126.701302 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -368.282232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.282232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.282232 (E_RNA) where: Base-Base interactions energy: -251.633 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.537 local terms energy: -116.112557 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -406.998445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.998445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.998445 (E_RNA) where: Base-Base interactions energy: -268.381 where: short stacking energy: -104.231 Base-Backbone interact. energy: 0.615 local terms energy: -139.232651 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -605.819286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.819286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.819286 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -177.119 Base-Backbone interact. energy: -1.658 local terms energy: -183.183393 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -29.598 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: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -588.567532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567532 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -184.100 Base-Backbone interact. energy: -0.929 local terms energy: -167.406258 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -587.048579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.048579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048579 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.049 local terms energy: -171.180942 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -581.868690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868690 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.493 local terms energy: -183.535829 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -577.598512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598512 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.120 local terms energy: -182.733098 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -550.871896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871896 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -153.954 Base-Backbone interact. energy: 0.243 local terms energy: -161.917884 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -49.187 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -543.917966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917966 (E_RNA) where: Base-Base interactions energy: -387.998 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.254 local terms energy: -155.665014 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -442.588012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.588012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.588012 (E_RNA) where: Base-Base interactions energy: -305.327 where: short stacking energy: -140.652 Base-Backbone interact. energy: 0.393 local terms energy: -137.654205 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -341.761100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.761100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.761100 (E_RNA) where: Base-Base interactions energy: -221.392 where: short stacking energy: -92.033 Base-Backbone interact. energy: -0.182 local terms energy: -120.186219 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -10.379 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: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -422.377840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.377840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.377840 (E_RNA) where: Base-Base interactions energy: -295.161 where: short stacking energy: -119.591 Base-Backbone interact. energy: 0.863 local terms energy: -128.080094 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -609.468938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.468938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468938 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.734 local terms energy: -187.709866 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -583.510344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510344 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.578 local terms energy: -170.220760 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.414 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -599.702605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702605 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -179.106 Base-Backbone interact. energy: 0.159 local terms energy: -178.923636 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -28.447 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: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -578.595261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595261 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.475 local terms energy: -173.161664 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -573.070780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.070780 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.658 local terms energy: -171.941341 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -550.114207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.114207 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.851 local terms energy: -160.597121 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -562.528101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.528101 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.002 local terms energy: -164.022371 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.651 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -410.733194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.733194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.733194 (E_RNA) where: Base-Base interactions energy: -277.095 where: short stacking energy: -118.975 Base-Backbone interact. energy: -2.644 local terms energy: -130.994096 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -415.236001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.236001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.236001 (E_RNA) where: Base-Base interactions energy: -277.792 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.338 local terms energy: -137.105754 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -363.781733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.781733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.781733 (E_RNA) where: Base-Base interactions energy: -236.700 where: short stacking energy: -99.026 Base-Backbone interact. energy: 2.091 local terms energy: -129.173148 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -624.265654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.265654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.265654 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -180.858 Base-Backbone interact. energy: -0.005 local terms energy: -188.961313 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -592.027320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027320 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.182 local terms energy: -180.285331 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -57.081 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -578.655010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.655010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655010 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -164.854 Base-Backbone interact. energy: -1.668 local terms energy: -181.055031 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -579.086310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086310 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -169.762 Base-Backbone interact. energy: -1.103 local terms energy: -164.045693 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -573.366288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366288 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.329 local terms energy: -177.163067 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -545.894946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894946 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.089 local terms energy: -174.041366 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -28.987 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -550.018008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.018008 (E_RNA) where: Base-Base interactions energy: -400.166 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.174 local terms energy: -149.677542 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -415.852970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.852970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.852970 (E_RNA) where: Base-Base interactions energy: -277.424 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.223 local terms energy: -138.205491 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -418.588588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.588588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.588588 (E_RNA) where: Base-Base interactions energy: -278.370 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.490 local terms energy: -139.727973 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -395.327352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.327352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.327352 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.188 local terms energy: -136.860849 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -601.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500321 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -176.757 Base-Backbone interact. energy: -1.313 local terms energy: -189.034964 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -29.054 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: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -592.784303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784303 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.462 local terms energy: -176.693881 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -26.161 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: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -598.062531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062531 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.066 local terms energy: -171.863391 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.144 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: 464 Temperature: 1.050000 Total energy: -549.641443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.641443 (E_RNA) where: Base-Base interactions energy: -379.898 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.312 local terms energy: -169.431173 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -43.664 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -546.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.973438 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.030 local terms energy: -162.289498 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -47.002 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -572.885976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885976 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -172.304 Base-Backbone interact. energy: -1.191 local terms energy: -176.343206 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -555.186492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186492 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.062 local terms energy: -170.518907 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -454.043683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.043683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043683 (E_RNA) where: Base-Base interactions energy: -321.931 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.425 local terms energy: -131.687904 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -413.319906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.319906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.319906 (E_RNA) where: Base-Base interactions energy: -281.744 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.966 local terms energy: -130.609405 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -377.413749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.413749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.413749 (E_RNA) where: Base-Base interactions energy: -264.276 where: short stacking energy: -117.193 Base-Backbone interact. energy: -1.452 local terms energy: -111.685934 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -602.260441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260441 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -172.588 Base-Backbone interact. energy: -1.381 local terms energy: -182.587438 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -603.817392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.817392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.817392 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -189.522 Base-Backbone interact. energy: -0.739 local terms energy: -174.521715 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -584.669108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669108 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -176.025 Base-Backbone interact. energy: -0.865 local terms energy: -172.960078 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -565.889519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.889519 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.870 local terms energy: -165.602978 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -578.972746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972746 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.304 local terms energy: -179.536053 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.067 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -560.024769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024769 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.046 local terms energy: -169.434185 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.284 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: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -536.913764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.913764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.913764 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.839 local terms energy: -155.245668 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -44.307 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -434.718118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.718118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.718118 (E_RNA) where: Base-Base interactions energy: -277.985 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.264 local terms energy: -156.468484 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -28.403 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: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -399.996576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.996576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.996576 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.485 local terms energy: -140.011575 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -407.787575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.787575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.787575 (E_RNA) where: Base-Base interactions energy: -270.101 where: short stacking energy: -111.986 Base-Backbone interact. energy: -0.104 local terms energy: -137.582255 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -600.896775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896775 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.197 local terms energy: -171.437052 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -21.840 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: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -596.744984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744984 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.262 local terms energy: -183.435803 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -581.765095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765095 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -174.130 Base-Backbone interact. energy: -0.938 local terms energy: -169.950076 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -25.422 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: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -579.260204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260204 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -179.016 Base-Backbone interact. energy: -0.246 local terms energy: -162.395033 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.137 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -565.247256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247256 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.496 local terms energy: -173.394745 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.973 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: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -552.430947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.430947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.430947 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.518 local terms energy: -166.229258 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -21.778 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: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -537.871661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.871661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.871661 (E_RNA) where: Base-Base interactions energy: -373.913 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.544 local terms energy: -163.414571 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -42.969 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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -422.401286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.401286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.401286 (E_RNA) where: Base-Base interactions energy: -288.852 where: short stacking energy: -129.362 Base-Backbone interact. energy: -0.708 local terms energy: -132.840630 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -413.556258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.556258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.556258 (E_RNA) where: Base-Base interactions energy: -274.407 where: short stacking energy: -115.470 Base-Backbone interact. energy: -1.762 local terms energy: -137.387638 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.287 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -405.641215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.641215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.641215 (E_RNA) where: Base-Base interactions energy: -261.724 where: short stacking energy: -116.077 Base-Backbone interact. energy: -1.617 local terms energy: -142.300250 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -593.330224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330224 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.155 local terms energy: -176.634277 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -596.110262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110262 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -188.850 Base-Backbone interact. energy: -0.008 local terms energy: -176.568074 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.629841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629841 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -177.582 Base-Backbone interact. energy: -0.072 local terms energy: -180.064114 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -53.211 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -573.351949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351949 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.463 local terms energy: -155.672956 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -571.354621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354621 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.299 local terms energy: -171.424157 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -546.560865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.560865 (E_RNA) where: Base-Base interactions energy: -390.280 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.094 local terms energy: -156.186767 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -44.667 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -545.552919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.552919 (E_RNA) where: Base-Base interactions energy: -381.174 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.067 local terms energy: -164.312141 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -433.050265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.050265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.050265 (E_RNA) where: Base-Base interactions energy: -279.693 where: short stacking energy: -124.420 Base-Backbone interact. energy: -0.629 local terms energy: -152.728914 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -397.471548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.471548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.471548 (E_RNA) where: Base-Base interactions energy: -265.501 where: short stacking energy: -112.598 Base-Backbone interact. energy: -0.159 local terms energy: -131.812225 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -26.600 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -380.524778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.524778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.524778 (E_RNA) where: Base-Base interactions energy: -249.196 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.971 local terms energy: -130.357335 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -610.783441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.783441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.783441 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -188.607 Base-Backbone interact. energy: -0.343 local terms energy: -184.448721 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -592.279797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279797 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.647 local terms energy: -179.031696 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -573.708688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708688 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -150.439 Base-Backbone interact. energy: -1.142 local terms energy: -163.529460 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.557 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -581.887607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887607 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -179.129 Base-Backbone interact. energy: -0.193 local terms energy: -180.463354 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -54.319 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -557.078555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078555 (E_RNA) where: Base-Base interactions energy: -392.043 where: short stacking energy: -160.628 Base-Backbone interact. energy: 2.311 local terms energy: -167.346511 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -555.511152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511152 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.233 local terms energy: -168.546473 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -529.760722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.760722 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.631 local terms energy: -147.500875 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -46.999 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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -427.807378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.807378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.807378 (E_RNA) where: Base-Base interactions energy: -280.233 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.625 local terms energy: -146.949392 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -405.720428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.720428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.720428 (E_RNA) where: Base-Base interactions energy: -269.699 where: short stacking energy: -127.891 Base-Backbone interact. energy: 0.737 local terms energy: -136.758630 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -27.871 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -401.120769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.120769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.120769 (E_RNA) where: Base-Base interactions energy: -269.859 where: short stacking energy: -120.609 Base-Backbone interact. energy: 0.602 local terms energy: -131.863046 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -621.668639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.668639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.668639 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.173 local terms energy: -197.082178 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -59.600 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: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -591.021522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021522 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -170.508 Base-Backbone interact. energy: 0.043 local terms energy: -184.407176 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -56.163 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -582.665173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665173 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.094 local terms energy: -168.355483 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -588.093499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093499 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -181.022 Base-Backbone interact. energy: -0.305 local terms energy: -181.314535 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -27.454 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -561.376760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.376760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376760 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -164.003 Base-Backbone interact. energy: 0.484 local terms energy: -177.724273 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -553.822359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822359 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -164.247 Base-Backbone interact. energy: 1.388 local terms energy: -162.068722 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -517.496117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.496117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.496117 (E_RNA) where: Base-Base interactions energy: -360.849 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.236 local terms energy: -156.411696 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -417.069596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.069596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.069596 (E_RNA) where: Base-Base interactions energy: -279.705 where: short stacking energy: -127.164 Base-Backbone interact. energy: -0.485 local terms energy: -136.879923 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -429.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.395723 (E_RNA) where: Base-Base interactions energy: -294.221 where: short stacking energy: -120.487 Base-Backbone interact. energy: 0.529 local terms energy: -135.703824 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -30.202 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -411.614775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.614775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.614775 (E_RNA) where: Base-Base interactions energy: -269.635 where: short stacking energy: -122.029 Base-Backbone interact. energy: 0.026 local terms energy: -142.005266 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -604.555713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.555713 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.044 local terms energy: -172.649092 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -52.928 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -600.563087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.563087 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -182.820 Base-Backbone interact. energy: -0.052 local terms energy: -190.601126 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -52.052 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -578.348780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.348780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348780 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.717 local terms energy: -176.262299 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -577.876070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.876070 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.724 local terms energy: -168.947323 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.408 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: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -562.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195963 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -170.757 Base-Backbone interact. energy: 1.316 local terms energy: -177.174211 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -22.792 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: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -551.476167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476167 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.258 local terms energy: -179.308162 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -542.016569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.016569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.016569 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -152.473 Base-Backbone interact. energy: 0.264 local terms energy: -167.806930 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -45.809 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -421.165688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.165688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.165688 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.577 local terms energy: -145.234691 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -414.189463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.189463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.189463 (E_RNA) where: Base-Base interactions energy: -280.030 where: short stacking energy: -129.351 Base-Backbone interact. energy: 0.193 local terms energy: -134.353353 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -404.150020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.150020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.150020 (E_RNA) where: Base-Base interactions energy: -261.175 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.414 local terms energy: -142.560701 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -24.974 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -602.053841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.053841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.053841 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.298 local terms energy: -185.822643 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -52.651 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -589.155621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155621 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -175.817 Base-Backbone interact. energy: -0.112 local terms energy: -178.037039 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -590.207295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207295 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.234 local terms energy: -190.313692 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -571.712016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.712016 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.256 local terms energy: -174.885328 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -564.927981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927981 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.206 local terms energy: -162.418307 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -563.009152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009152 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.213 local terms energy: -166.319437 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.244 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: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -543.713057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.713057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713057 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.235 local terms energy: -164.121585 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -43.564 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -432.298393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.298393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.298393 (E_RNA) where: Base-Base interactions energy: -284.370 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.158 local terms energy: -147.771230 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -372.622862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.622862 (E_RNA) where: Base-Base interactions energy: -249.551 where: short stacking energy: -100.031 Base-Backbone interact. energy: -0.994 local terms energy: -122.077502 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -382.083346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.083346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.083346 (E_RNA) where: Base-Base interactions energy: -247.014 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.103 local terms energy: -134.966126 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -601.763879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763879 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -179.432 Base-Backbone interact. energy: 0.206 local terms energy: -179.336592 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -605.865362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.865362 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -182.973 Base-Backbone interact. energy: 0.652 local terms energy: -188.552846 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -581.221049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.221049 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.028 local terms energy: -175.717266 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -565.657117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657117 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.027 local terms energy: -165.424189 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -546.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215647 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -154.330 Base-Backbone interact. energy: 0.793 local terms energy: -155.798525 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -8.446 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: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -544.199164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.199164 (E_RNA) where: Base-Base interactions energy: -387.984 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.004 local terms energy: -156.211782 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -525.410821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.410821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.410821 (E_RNA) where: Base-Base interactions energy: -369.961 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.465 local terms energy: -154.984992 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -458.527089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.527089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.527089 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.342 local terms energy: -140.636932 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -411.631509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.631509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.631509 (E_RNA) where: Base-Base interactions energy: -281.272 where: short stacking energy: -116.319 Base-Backbone interact. energy: -1.414 local terms energy: -128.944843 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -410.598237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.598237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.598237 (E_RNA) where: Base-Base interactions energy: -283.801 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.882 local terms energy: -125.915521 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -623.403246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.403246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.403246 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -177.265 Base-Backbone interact. energy: -1.308 local terms energy: -199.979247 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -29.522 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -613.216441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.216441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216441 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -188.922 Base-Backbone interact. energy: -0.864 local terms energy: -187.968116 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -56.286 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: 473 Temperature: 1.000000 Total energy: -587.362388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.362388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362388 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.278 local terms energy: -179.862253 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.867 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -578.884836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.884836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884836 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.809 local terms energy: -179.489263 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -565.351308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351308 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.070 local terms energy: -172.816411 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.494 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: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -559.154632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154632 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.039 local terms energy: -164.505133 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -48.317 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -530.457573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457573 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.178 local terms energy: -148.511796 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -421.772956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.772956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.772956 (E_RNA) where: Base-Base interactions energy: -276.631 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.168 local terms energy: -144.974181 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -405.188344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.188344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.188344 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -117.010 Base-Backbone interact. energy: 0.245 local terms energy: -137.764518 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -395.535107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535107 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -113.890 Base-Backbone interact. energy: 0.341 local terms energy: -122.575874 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.043 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: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -616.183825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.183825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.183825 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -181.954 Base-Backbone interact. energy: -0.157 local terms energy: -190.911738 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -58.520 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -610.023974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.023974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.023974 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.009 local terms energy: -199.662227 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -576.699176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699176 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.094 local terms energy: -165.791324 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -566.930653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930653 (E_RNA) where: Base-Base interactions energy: -388.043 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.905 local terms energy: -177.982989 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -572.694681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694681 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.503 local terms energy: -172.157627 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -27.477 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -557.644044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644044 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.345 local terms energy: -158.241821 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -527.294728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.294728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294728 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.187 local terms energy: -156.567419 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.248 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: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -417.338552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.338552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.338552 (E_RNA) where: Base-Base interactions energy: -281.854 where: short stacking energy: -114.879 Base-Backbone interact. energy: -1.491 local terms energy: -133.993748 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -403.008559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.008559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.008559 (E_RNA) where: Base-Base interactions energy: -269.171 where: short stacking energy: -120.078 Base-Backbone interact. energy: 0.691 local terms energy: -134.528563 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -410.896727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.896727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.896727 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.329 local terms energy: -124.861705 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -610.340481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.340481 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -190.709 Base-Backbone interact. energy: -0.628 local terms energy: -183.978156 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -583.334209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334209 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -178.230 Base-Backbone interact. energy: -0.904 local terms energy: -180.208185 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -593.567439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567439 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.151 local terms energy: -191.022857 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -56.662 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -575.633459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633459 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.609 local terms energy: -181.585455 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -582.879211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.879211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.879211 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -177.828 Base-Backbone interact. energy: -0.014 local terms energy: -152.556659 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -54.075 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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -563.174037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.174037 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.328 local terms energy: -159.489869 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -531.160110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.160110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.160110 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.013 local terms energy: -153.905972 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -431.903457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.903457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.903457 (E_RNA) where: Base-Base interactions energy: -296.350 where: short stacking energy: -118.661 Base-Backbone interact. energy: -2.908 local terms energy: -132.645467 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -411.622742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.622742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.622742 (E_RNA) where: Base-Base interactions energy: -266.580 where: short stacking energy: -108.382 Base-Backbone interact. energy: -0.254 local terms energy: -144.789488 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -21.622 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -412.914105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.914105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.914105 (E_RNA) where: Base-Base interactions energy: -278.332 where: short stacking energy: -119.396 Base-Backbone interact. energy: 0.105 local terms energy: -134.687042 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -27.722 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: 476 Temperature: 0.900000 Total energy: -613.024741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.024741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024741 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -185.951 Base-Backbone interact. energy: -0.167 local terms energy: -189.572693 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -591.879718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.879718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879718 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.247 local terms energy: -178.820720 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -26.816 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: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -594.319208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319208 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -169.145 Base-Backbone interact. energy: -1.009 local terms energy: -178.462626 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -578.970067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970067 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -162.729 Base-Backbone interact. energy: 0.548 local terms energy: -169.786768 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -565.484695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.484695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484695 (E_RNA) where: Base-Base interactions energy: -390.802 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.105 local terms energy: -174.578412 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -561.172200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.172200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.172200 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.663 local terms energy: -168.006526 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -52.638 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -512.369653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.369653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.369653 (E_RNA) where: Base-Base interactions energy: -365.045 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.892 local terms energy: -146.431960 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.723 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: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -425.609701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.609701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.609701 (E_RNA) where: Base-Base interactions energy: -295.996 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.845 local terms energy: -128.768562 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.245 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: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -391.551279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551279 (E_RNA) where: Base-Base interactions energy: -274.887 where: short stacking energy: -110.630 Base-Backbone interact. energy: -0.240 local terms energy: -116.424815 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -408.402462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.402462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.402462 (E_RNA) where: Base-Base interactions energy: -272.018 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.285 local terms energy: -136.099470 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -605.786270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.786270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786270 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -187.849 Base-Backbone interact. energy: 0.566 local terms energy: -185.218076 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -597.595603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595603 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -167.375 Base-Backbone interact. energy: 0.809 local terms energy: -180.551915 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -48.089 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -595.985024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.985024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985024 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -187.983 Base-Backbone interact. energy: 0.562 local terms energy: -169.299962 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -573.937518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937518 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -165.189 Base-Backbone interact. energy: 0.121 local terms energy: -160.601839 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -565.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371000 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.717 local terms energy: -165.984266 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -55.199 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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -539.013210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.013210 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.243 local terms energy: -156.993950 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -45.499 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: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -546.893216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893216 (E_RNA) where: Base-Base interactions energy: -375.216 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.005 local terms energy: -171.672386 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -46.652 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: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -436.694797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.694797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.694797 (E_RNA) where: Base-Base interactions energy: -293.362 where: short stacking energy: -115.691 Base-Backbone interact. energy: 0.072 local terms energy: -143.404630 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -402.428219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.428219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.428219 (E_RNA) where: Base-Base interactions energy: -270.976 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.363 local terms energy: -131.089318 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -393.134935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.134935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.134935 (E_RNA) where: Base-Base interactions energy: -270.042 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.153 local terms energy: -122.939732 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -608.432039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432039 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -177.013 Base-Backbone interact. energy: -1.581 local terms energy: -188.727849 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -56.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -601.012927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.012927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012927 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -171.711 Base-Backbone interact. energy: 0.670 local terms energy: -185.177902 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -28.982 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -576.306017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306017 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.458 local terms energy: -177.679162 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.580 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -579.935343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935343 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -180.000 Base-Backbone interact. energy: -0.008 local terms energy: -173.309141 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -584.444707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444707 (E_RNA) where: Base-Base interactions energy: -406.811 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.421 local terms energy: -177.212997 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -53.093 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: 478 Temperature: 1.150000 Total energy: -547.532689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.532689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532689 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.191 local terms energy: -161.155132 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -555.535040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.535040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535040 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.761 local terms energy: -160.791833 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -407.804769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.804769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.804769 (E_RNA) where: Base-Base interactions energy: -274.586 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.576 local terms energy: -132.642781 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -411.315097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.315097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.315097 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -122.615 Base-Backbone interact. energy: -0.313 local terms energy: -116.910489 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -402.746790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.746790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.746790 (E_RNA) where: Base-Base interactions energy: -269.957 where: short stacking energy: -107.119 Base-Backbone interact. energy: -1.668 local terms energy: -131.122047 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -611.076771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.076771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.076771 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -179.572 Base-Backbone interact. energy: -0.820 local terms energy: -193.754520 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -604.280836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280836 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -179.440 Base-Backbone interact. energy: -1.261 local terms energy: -174.025081 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -579.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993368 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.028 local terms energy: -168.609224 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -46.544 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -573.037480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037480 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -171.292 Base-Backbone interact. energy: -1.253 local terms energy: -164.653798 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -564.290782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.290782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290782 (E_RNA) where: Base-Base interactions energy: -387.448 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.272 local terms energy: -176.570782 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -24.342 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -561.508757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508757 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.525 local terms energy: -165.626862 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.074 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: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -555.495217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495217 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.021 local terms energy: -169.704675 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -426.431096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.431096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.431096 (E_RNA) where: Base-Base interactions energy: -300.517 where: short stacking energy: -131.692 Base-Backbone interact. energy: 0.493 local terms energy: -126.406613 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -420.057919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.057919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.057919 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.625 local terms energy: -144.186189 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -396.868606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.868606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.868606 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -106.596 Base-Backbone interact. energy: -0.569 local terms energy: -130.336232 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -605.932680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932680 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -175.756 Base-Backbone interact. energy: -1.249 local terms energy: -185.193987 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -592.692707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692707 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.417 local terms energy: -184.264350 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -579.392554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392554 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.258 local terms energy: -172.240571 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -53.353 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: 480 Temperature: 1.050000 Total energy: -583.866966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866966 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.793 local terms energy: -168.067794 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -562.145021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145021 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -156.751 Base-Backbone interact. energy: 0.702 local terms energy: -172.575066 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.340 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: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -557.722590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722590 (E_RNA) where: Base-Base interactions energy: -385.161 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.430 local terms energy: -172.131143 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -541.808517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.808517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808517 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.406 local terms energy: -156.844557 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -427.503596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.503596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.503596 (E_RNA) where: Base-Base interactions energy: -297.984 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.224 local terms energy: -129.295385 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -35.698 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -406.299881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.299881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.299881 (E_RNA) where: Base-Base interactions energy: -267.251 where: short stacking energy: -109.161 Base-Backbone interact. energy: -0.941 local terms energy: -138.108123 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -390.009582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.009582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.009582 (E_RNA) where: Base-Base interactions energy: -275.173 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.935 local terms energy: -113.901468 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -601.621940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.621940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.621940 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -157.021 Base-Backbone interact. energy: -1.007 local terms energy: -184.107934 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -32.108 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -598.830318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830318 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.451 local terms energy: -177.163895 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -575.229233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229233 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -165.797 Base-Backbone interact. energy: 0.084 local terms energy: -177.733072 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -46.979 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -570.853852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.853852 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.069 local terms energy: -167.013692 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -46.448 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: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -558.830776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.830776 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.400 local terms energy: -164.374583 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -555.064312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.064312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.064312 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.295 local terms energy: -161.257284 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -565.942675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.942675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.942675 (E_RNA) where: Base-Base interactions energy: -402.140 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.095 local terms energy: -163.707613 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -438.385454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.385454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.385454 (E_RNA) where: Base-Base interactions energy: -301.107 where: short stacking energy: -128.988 Base-Backbone interact. energy: 0.320 local terms energy: -137.598486 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -399.994324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.994324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.994324 (E_RNA) where: Base-Base interactions energy: -267.553 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.510 local terms energy: -131.930864 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -409.884842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.884842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.884842 (E_RNA) where: Base-Base interactions energy: -280.391 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.163 local terms energy: -129.330869 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -28.087 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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -611.509844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.509844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509844 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.006 local terms energy: -181.555810 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -28.721 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -592.303926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303926 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.355 local terms energy: -183.482383 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -576.573916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573916 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.259 local terms energy: -173.391521 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -31.995 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -587.579025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579025 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.694 local terms energy: -177.962261 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -561.842727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.842727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.842727 (E_RNA) where: Base-Base interactions energy: -383.600 where: short stacking energy: -170.835 Base-Backbone interact. energy: 0.533 local terms energy: -178.774905 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -557.778881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.778881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778881 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -161.202 Base-Backbone interact. energy: -1.013 local terms energy: -168.639311 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.865 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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -525.692071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.692071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.692071 (E_RNA) where: Base-Base interactions energy: -377.392 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.303 local terms energy: -147.997497 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.430 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -435.434287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.434287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.434287 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.728 local terms energy: -147.898603 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -422.642988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.642988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.642988 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -107.880 Base-Backbone interact. energy: 0.021 local terms energy: -143.060847 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -397.100630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.100630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.100630 (E_RNA) where: Base-Base interactions energy: -269.252 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.235 local terms energy: -127.613518 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -605.859131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.859131 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.711 local terms energy: -181.696174 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -48.225 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: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -588.154206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.154206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154206 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -174.032 Base-Backbone interact. energy: 0.307 local terms energy: -183.096508 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -592.184630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.184630 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.015 local terms energy: -175.204683 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -584.162496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162496 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.101 local terms energy: -179.602421 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -53.186 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: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -569.342118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.342118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342118 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.179 local terms energy: -173.871326 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.625 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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -554.751020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.751020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751020 (E_RNA) where: Base-Base interactions energy: -390.372 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.253 local terms energy: -164.126290 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -549.379286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.379286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.379286 (E_RNA) where: Base-Base interactions energy: -374.652 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.043 local terms energy: -174.684062 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -20.460 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -416.034728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.034728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.034728 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -112.443 Base-Backbone interact. energy: 2.002 local terms energy: -146.527246 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -408.529738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.529738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.529738 (E_RNA) where: Base-Base interactions energy: -273.667 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.047 local terms energy: -134.815104 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -18.891 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -394.778618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.778618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.778618 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.106 local terms energy: -123.229564 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -605.763270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763270 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.509 local terms energy: -179.297501 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -597.242772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242772 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.092 local terms energy: -172.880543 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -48.243 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.662362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.662362 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -182.946 Base-Backbone interact. energy: -1.361 local terms energy: -179.527513 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -572.399984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.399984 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -161.472 Base-Backbone interact. energy: 1.140 local terms energy: -171.209840 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -47.110 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -578.849726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.849726 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -172.256 Base-Backbone interact. energy: -1.125 local terms energy: -164.138257 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -47.711 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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -565.349657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349657 (E_RNA) where: Base-Base interactions energy: -405.020 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.008 local terms energy: -160.321777 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -43.013 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: 484 Temperature: 1.200000 Total energy: -534.674743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.674743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.674743 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -151.806 Base-Backbone interact. energy: -1.345 local terms energy: -153.413057 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -413.099537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.099537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.099537 (E_RNA) where: Base-Base interactions energy: -265.965 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.287 local terms energy: -146.847283 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -27.110 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: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -395.974091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.974091 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.282 local terms energy: -142.255180 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -410.680576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.680576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.680576 (E_RNA) where: Base-Base interactions energy: -277.512 where: short stacking energy: -119.778 Base-Backbone interact. energy: 0.795 local terms energy: -133.963471 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -603.129369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129369 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -181.029 Base-Backbone interact. energy: -0.686 local terms energy: -183.730983 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -599.040440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040440 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -181.260 Base-Backbone interact. energy: -0.620 local terms energy: -189.699509 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -578.969224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969224 (E_RNA) where: Base-Base interactions energy: -390.699 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.836 local terms energy: -187.434780 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -49.800 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: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -579.415969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415969 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.411 local terms energy: -169.479199 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -24.833 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: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -560.785345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785345 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.237 local terms energy: -158.727481 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -27.797 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -555.259931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.259931 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.043 local terms energy: -168.537727 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -504.523867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.523867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.523867 (E_RNA) where: Base-Base interactions energy: -352.356 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.193 local terms energy: -151.974502 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -419.621637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.621637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.621637 (E_RNA) where: Base-Base interactions energy: -280.087 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.047 local terms energy: -139.487773 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -407.050366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.050366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.050366 (E_RNA) where: Base-Base interactions energy: -269.437 where: short stacking energy: -113.670 Base-Backbone interact. energy: -0.642 local terms energy: -136.970790 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -405.416034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.416034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.416034 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.591 local terms energy: -136.571525 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -604.702109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.702109 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -183.226 Base-Backbone interact. energy: -0.279 local terms energy: -186.541997 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -596.582062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582062 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.021 local terms energy: -180.960843 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -22.309 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: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -598.975967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975967 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -175.369 Base-Backbone interact. energy: -0.496 local terms energy: -178.569882 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -53.180 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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -588.786407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786407 (E_RNA) where: Base-Base interactions energy: -408.269 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.651 local terms energy: -179.866846 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -563.305810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305810 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.355 local terms energy: -163.632048 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -561.662978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662978 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.379 local terms energy: -172.423486 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -496.026047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.026047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026047 (E_RNA) where: Base-Base interactions energy: -344.484 where: short stacking energy: -141.892 Base-Backbone interact. energy: -0.710 local terms energy: -150.831786 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.040 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -409.688535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.688535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.688535 (E_RNA) where: Base-Base interactions energy: -283.164 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.356 local terms energy: -126.169089 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -25.779 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: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -403.405681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.405681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.405681 (E_RNA) where: Base-Base interactions energy: -287.123 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.616 local terms energy: -115.667030 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -17.692 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -406.562730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.562730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.562730 (E_RNA) where: Base-Base interactions energy: -272.006 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.716 local terms energy: -133.840249 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -608.284714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.284714 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -179.106 Base-Backbone interact. energy: -0.637 local terms energy: -192.017063 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -27.930 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: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -598.976907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976907 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.003 local terms energy: -177.561483 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -53.147 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -581.311620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.311620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311620 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.587 local terms energy: -176.046882 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -47.729 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: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -580.051154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051154 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.175 local terms energy: -176.075614 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -567.099195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099195 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.711 local terms energy: -164.085859 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -551.022955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022955 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.388 local terms energy: -160.281488 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -47.943 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -508.888670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.888670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.888670 (E_RNA) where: Base-Base interactions energy: -356.148 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.727 local terms energy: -152.013294 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -43.699 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: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -404.819197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.819197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.819197 (E_RNA) where: Base-Base interactions energy: -275.196 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.456 local terms energy: -129.167078 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -393.540721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.540721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.540721 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.933 local terms energy: -128.112359 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -410.819950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.819950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.819950 (E_RNA) where: Base-Base interactions energy: -272.049 where: short stacking energy: -116.882 Base-Backbone interact. energy: 0.975 local terms energy: -139.746196 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -615.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.435049 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -185.055 Base-Backbone interact. energy: -0.026 local terms energy: -192.519985 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -55.810 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -587.640835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640835 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.943 local terms energy: -175.513744 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -47.176 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: 488 Temperature: 1.000000 Total energy: -572.086768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086768 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.161 local terms energy: -162.423408 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -570.689944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689944 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.602 local terms energy: -164.094515 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -574.433286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433286 (E_RNA) where: Base-Base interactions energy: -399.771 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.117 local terms energy: -174.544934 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -46.930 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: 488 Temperature: 1.150000 Total energy: -548.729541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.729541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.729541 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -158.925 Base-Backbone interact. energy: -2.947 local terms energy: -157.750658 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -516.438981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.438981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.438981 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.408 local terms energy: -150.753020 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -406.272008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.272008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.272008 (E_RNA) where: Base-Base interactions energy: -264.266 where: short stacking energy: -120.655 Base-Backbone interact. energy: 1.135 local terms energy: -143.140963 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -391.244449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.244449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.244449 (E_RNA) where: Base-Base interactions energy: -275.173 where: short stacking energy: -108.558 Base-Backbone interact. energy: -1.562 local terms energy: -114.509267 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -17.681 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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -378.515114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.515114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.515114 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.322 local terms energy: -114.172582 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -611.284410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.284410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.284410 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -192.929 Base-Backbone interact. energy: -0.199 local terms energy: -183.874237 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -596.667154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667154 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.281 local terms energy: -183.249895 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -53.823 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: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -576.734580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734580 (E_RNA) where: Base-Base interactions energy: -403.228 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.470 local terms energy: -173.037205 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -43.784 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -563.088715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.088715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.088715 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.514 local terms energy: -165.841441 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -559.995155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.995155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.995155 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -162.634 Base-Backbone interact. energy: -1.602 local terms energy: -158.091688 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -43.318 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: 489 Temperature: 1.150000 Total energy: -553.890232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.890232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.890232 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -152.718 Base-Backbone interact. energy: -1.185 local terms energy: -168.377171 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -517.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.911550 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -142.637 Base-Backbone interact. energy: -0.391 local terms energy: -155.527012 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -436.039174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.039174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.039174 (E_RNA) where: Base-Base interactions energy: -288.691 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.987 local terms energy: -146.360428 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -374.333077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.333077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.333077 (E_RNA) where: Base-Base interactions energy: -236.653 where: short stacking energy: -98.514 Base-Backbone interact. energy: -0.160 local terms energy: -137.520752 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -397.085867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.085867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.085867 (E_RNA) where: Base-Base interactions energy: -265.497 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.846 local terms energy: -130.742508 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -26.649 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: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -600.665961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665961 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.033 local terms energy: -188.395179 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -598.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826516 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.102 local terms energy: -185.054690 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -46.866 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -589.106204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106204 (E_RNA) where: Base-Base interactions energy: -407.780 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.676 local terms energy: -180.650194 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -583.347793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.347793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347793 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -176.967 Base-Backbone interact. energy: -0.243 local terms energy: -165.998700 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -556.090435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.090435 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.694 local terms energy: -161.950371 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -557.294189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.294189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294189 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -164.282 Base-Backbone interact. energy: 0.463 local terms energy: -169.352361 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -518.735652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.735652 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.141 local terms energy: -153.957202 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -425.503467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.503467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.503467 (E_RNA) where: Base-Base interactions energy: -283.651 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.799 local terms energy: -141.053788 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -406.287171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.287171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.287171 (E_RNA) where: Base-Base interactions energy: -272.211 where: short stacking energy: -114.563 Base-Backbone interact. energy: -2.218 local terms energy: -131.858929 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -392.708193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.708193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.708193 (E_RNA) where: Base-Base interactions energy: -261.089 where: short stacking energy: -118.109 Base-Backbone interact. energy: 0.322 local terms energy: -131.940991 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -612.158492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.158492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.158492 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.505 local terms energy: -178.224253 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -52.186 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -595.088304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088304 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.416 local terms energy: -179.938658 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -48.768 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -583.639640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639640 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.426 local terms energy: -169.634309 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -568.309935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309935 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.978 local terms energy: -169.118646 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -563.956007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.956007 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.116 local terms energy: -162.723548 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -530.764155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764155 (E_RNA) where: Base-Base interactions energy: -365.908 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.752 local terms energy: -164.103618 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -536.977283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.977283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.977283 (E_RNA) where: Base-Base interactions energy: -377.085 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.208 local terms energy: -159.684038 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -46.850 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: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -416.328156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.328156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.328156 (E_RNA) where: Base-Base interactions energy: -275.079 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.453 local terms energy: -140.796637 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -418.006830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.006830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.006830 (E_RNA) where: Base-Base interactions energy: -295.632 where: short stacking energy: -126.883 Base-Backbone interact. energy: 2.698 local terms energy: -125.072336 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -399.956175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.956175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.956175 (E_RNA) where: Base-Base interactions energy: -276.910 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.733 local terms energy: -122.312817 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -22.380 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: 492 Temperature: 0.900000 Total energy: -610.731667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.731667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.731667 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -177.123 Base-Backbone interact. energy: -0.503 local terms energy: -181.690212 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -22.586 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: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -605.305650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.305650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.305650 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -178.846 Base-Backbone interact. energy: -0.416 local terms energy: -188.858552 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -590.871942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.871942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871942 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.723 local terms energy: -178.366752 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -576.081605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.081605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081605 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.781 local terms energy: -176.305133 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -22.696 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -567.511237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511237 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.189 local terms energy: -152.857738 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -531.369038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.369038 (E_RNA) where: Base-Base interactions energy: -371.004 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.093 local terms energy: -160.271759 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -537.655118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.655118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.655118 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -151.211 Base-Backbone interact. energy: 0.315 local terms energy: -160.933678 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -424.808688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.808688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.808688 (E_RNA) where: Base-Base interactions energy: -291.586 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.436 local terms energy: -132.786929 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -34.026 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -397.414807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.414807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.414807 (E_RNA) where: Base-Base interactions energy: -277.950 where: short stacking energy: -106.879 Base-Backbone interact. energy: -0.612 local terms energy: -118.852799 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -26.898 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -401.172654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.172654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.172654 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.522 local terms energy: -126.988093 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -22.857 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: 493 Temperature: 0.900000 Total energy: -603.696188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.696188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696188 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -192.459 Base-Backbone interact. energy: -0.244 local terms energy: -174.391385 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -601.902657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.902657 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.768 local terms energy: -173.430334 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -597.645725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.645725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645725 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.810 local terms energy: -168.600347 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -45.653 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -578.931229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.931229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931229 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -164.499 Base-Backbone interact. energy: -1.002 local terms energy: -173.725924 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -50.600 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: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -546.594554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594554 (E_RNA) where: Base-Base interactions energy: -384.506 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.151 local terms energy: -161.937865 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -563.792681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792681 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.473 local terms energy: -167.277728 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -521.818790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.818790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818790 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -150.316 Base-Backbone interact. energy: 0.138 local terms energy: -149.818815 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -414.119023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.119023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.119023 (E_RNA) where: Base-Base interactions energy: -272.856 where: short stacking energy: -126.099 Base-Backbone interact. energy: -0.057 local terms energy: -141.206112 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -31.347 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -410.829184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.829184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.829184 (E_RNA) where: Base-Base interactions energy: -286.180 where: short stacking energy: -109.635 Base-Backbone interact. energy: 0.169 local terms energy: -124.818263 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -399.551911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.551911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.551911 (E_RNA) where: Base-Base interactions energy: -276.630 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.322 local terms energy: -122.599796 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -30.236 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -621.352863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.352863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.352863 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -180.331 Base-Backbone interact. energy: 0.406 local terms energy: -182.048411 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -598.661699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661699 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.627 local terms energy: -172.604822 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -587.125286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125286 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -168.008 Base-Backbone interact. energy: -1.140 local terms energy: -166.071292 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -50.753 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: 494 Temperature: 1.050000 Total energy: -596.143835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143835 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -186.297 Base-Backbone interact. energy: -1.460 local terms energy: -179.065580 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -59.770 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: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -570.535868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535868 (E_RNA) where: Base-Base interactions energy: -397.377 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.402 local terms energy: -172.756953 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -558.495142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.495142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495142 (E_RNA) where: Base-Base interactions energy: -393.145 where: short stacking energy: -160.736 Base-Backbone interact. energy: -1.431 local terms energy: -163.918740 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -395.825387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.825387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.825387 (E_RNA) where: Base-Base interactions energy: -265.320 where: short stacking energy: -109.894 Base-Backbone interact. energy: -0.535 local terms energy: -129.970366 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -513.274081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.274081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.274081 (E_RNA) where: Base-Base interactions energy: -354.168 where: short stacking energy: -140.228 Base-Backbone interact. energy: 0.549 local terms energy: -159.654823 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -421.356603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.356603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.356603 (E_RNA) where: Base-Base interactions energy: -277.987 where: short stacking energy: -114.929 Base-Backbone interact. energy: -1.514 local terms energy: -141.855706 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -405.096062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.096062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.096062 (E_RNA) where: Base-Base interactions energy: -265.761 where: short stacking energy: -115.643 Base-Backbone interact. energy: -1.101 local terms energy: -138.233359 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -631.928378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.928378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.928378 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -171.241 Base-Backbone interact. energy: 0.095 local terms energy: -191.749653 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -52.870 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: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -612.092662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.092662 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -171.606 Base-Backbone interact. energy: -1.914 local terms energy: -186.615987 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -586.843162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843162 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.644 local terms energy: -166.359751 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -572.208786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208786 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.059 local terms energy: -172.984628 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -44.642 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: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -568.188161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.188161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188161 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.068 local terms energy: -176.020944 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -557.086685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086685 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -154.886 Base-Backbone interact. energy: -1.118 local terms energy: -169.483673 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -443.348785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.348785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.348785 (E_RNA) where: Base-Base interactions energy: -295.233 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.880 local terms energy: -147.235527 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -499.619056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.619056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.619056 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.154 local terms energy: -145.421556 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -415.185478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.185478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.185478 (E_RNA) where: Base-Base interactions energy: -282.913 where: short stacking energy: -111.353 Base-Backbone interact. energy: -0.257 local terms energy: -132.014801 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -394.941620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.941620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.941620 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.468 local terms energy: -127.625474 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -627.890489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.890489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.890489 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -178.418 Base-Backbone interact. energy: -0.172 local terms energy: -186.138445 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -51.510 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: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -601.175777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.175777 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -166.449 Base-Backbone interact. energy: 0.660 local terms energy: -185.693612 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -47.071 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: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -591.718349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718349 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.145 local terms energy: -175.817793 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -576.866771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866771 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.273 local terms energy: -167.721748 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.956 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: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -572.342670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342670 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.261 local terms energy: -164.543568 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -551.359150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.359150 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.461 local terms energy: -168.256442 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -504.386789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.386789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.386789 (E_RNA) where: Base-Base interactions energy: -360.602 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.091 local terms energy: -143.694056 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -17.289 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -415.125111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.125111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.125111 (E_RNA) where: Base-Base interactions energy: -278.624 where: short stacking energy: -122.475 Base-Backbone interact. energy: -0.562 local terms energy: -135.939232 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -423.881547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.881547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.881547 (E_RNA) where: Base-Base interactions energy: -288.982 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.349 local terms energy: -134.550455 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -399.400875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.400875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.400875 (E_RNA) where: Base-Base interactions energy: -269.634 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.854 local terms energy: -128.913376 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -613.429956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.429956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.429956 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -175.682 Base-Backbone interact. energy: -0.036 local terms energy: -188.536681 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -602.317600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.317600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317600 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -175.149 Base-Backbone interact. energy: -0.667 local terms energy: -174.660663 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -43.098 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: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -586.158965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.158965 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.037 local terms energy: -176.828266 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -560.479468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479468 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.421 local terms energy: -163.467362 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -21.991 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: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -559.330673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.330673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330673 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.092 local terms energy: -170.015405 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -545.710584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.710584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710584 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.313 local terms energy: -166.493017 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -52.148 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: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -522.652567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.652567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.652567 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.479 local terms energy: -160.251787 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -411.802861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.802861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.802861 (E_RNA) where: Base-Base interactions energy: -273.868 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.586 local terms energy: -137.348672 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -24.813 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: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -397.322242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.322242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.322242 (E_RNA) where: Base-Base interactions energy: -270.036 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.541 local terms energy: -126.744962 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -26.385 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: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -414.235021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.235021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.235021 (E_RNA) where: Base-Base interactions energy: -284.424 where: short stacking energy: -125.747 Base-Backbone interact. energy: -1.041 local terms energy: -128.769356 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -604.349004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.349004 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -174.808 Base-Backbone interact. energy: -0.127 local terms energy: -176.805784 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -606.779279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779279 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -174.577 Base-Backbone interact. energy: -1.988 local terms energy: -168.320097 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -579.953484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953484 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -182.191 Base-Backbone interact. energy: -0.335 local terms energy: -164.617008 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.201 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -563.964816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964816 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.349 local terms energy: -172.946462 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -553.307949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307949 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.049 local terms energy: -177.987495 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -45.804 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -565.902152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902152 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.364 local terms energy: -164.893332 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -45.940 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: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -517.075492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075492 (E_RNA) where: Base-Base interactions energy: -355.145 where: short stacking energy: -138.391 Base-Backbone interact. energy: 0.618 local terms energy: -162.548072 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -46.457 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -410.409937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.409937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.409937 (E_RNA) where: Base-Base interactions energy: -282.220 where: short stacking energy: -122.928 Base-Backbone interact. energy: -0.336 local terms energy: -127.854363 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -420.358800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.358800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.358800 (E_RNA) where: Base-Base interactions energy: -278.465 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.286 local terms energy: -141.607586 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -416.421564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.421564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.421564 (E_RNA) where: Base-Base interactions energy: -273.654 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.467 local terms energy: -142.299871 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -601.233866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.233866 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.183 local terms energy: -181.861760 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -608.006220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.006220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.006220 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -177.942 Base-Backbone interact. energy: -0.198 local terms energy: -171.262024 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -586.273996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273996 (E_RNA) where: Base-Base interactions energy: -400.803 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.304 local terms energy: -185.166952 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -48.656 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: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -581.168127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.168127 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.272 local terms energy: -179.265315 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -29.055 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: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -562.647478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.647478 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.592 local terms energy: -169.620677 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -552.726212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726212 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.822 local terms energy: -154.195914 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -542.857386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.857386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.857386 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.347 local terms energy: -165.808244 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.562 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: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -426.114710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.114710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.114710 (E_RNA) where: Base-Base interactions energy: -290.565 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.206 local terms energy: -135.343026 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -380.424560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.424560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.424560 (E_RNA) where: Base-Base interactions energy: -261.673 where: short stacking energy: -110.353 Base-Backbone interact. energy: -0.120 local terms energy: -118.632043 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -408.782195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.782195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.782195 (E_RNA) where: Base-Base interactions energy: -287.322 where: short stacking energy: -122.586 Base-Backbone interact. energy: -0.220 local terms energy: -121.240718 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -626.041656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.041656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.041656 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -178.952 Base-Backbone interact. energy: -1.014 local terms energy: -179.461674 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -595.111701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.111701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111701 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.056 local terms energy: -177.979640 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -587.939930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.939930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939930 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.016 local terms energy: -169.517876 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -577.158329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.158329 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.559 local terms energy: -171.268047 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -47.597 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: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -573.526674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526674 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -170.504 Base-Backbone interact. energy: -1.391 local terms energy: -172.330848 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -53.251 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: 500 Temperature: 1.150000 Total energy: -563.809067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.809067 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -161.178 Base-Backbone interact. energy: -1.150 local terms energy: -178.495657 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -28.212 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: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -516.139729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.139729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139729 (E_RNA) where: Base-Base interactions energy: -363.010 where: short stacking energy: -138.841 Base-Backbone interact. energy: 0.360 local terms energy: -153.489002 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -418.859910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.859910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.859910 (E_RNA) where: Base-Base interactions energy: -281.735 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.278 local terms energy: -136.846479 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -397.141986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.141986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.141986 (E_RNA) where: Base-Base interactions energy: -268.406 where: short stacking energy: -116.431 Base-Backbone interact. energy: -0.481 local terms energy: -128.254856 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -9.744 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -397.124533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.124533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.124533 (E_RNA) where: Base-Base interactions energy: -278.544 where: short stacking energy: -109.510 Base-Backbone interact. energy: -0.480 local terms energy: -118.100883 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -618.502623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.502623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.502623 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.032 local terms energy: -178.123185 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -52.560 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: 501 Temperature: 0.950000 Total energy: -606.413140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.413140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413140 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.022 local terms energy: -178.754508 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -28.585 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: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -589.178140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178140 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.090 local terms energy: -179.026694 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -573.262364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262364 (E_RNA) where: Base-Base interactions energy: -401.928 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.330 local terms energy: -171.004827 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -572.439003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439003 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.183 local terms energy: -174.834613 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.067 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -574.134636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.134636 (E_RNA) where: Base-Base interactions energy: -396.749 where: short stacking energy: -168.248 Base-Backbone interact. energy: 0.651 local terms energy: -178.037215 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -545.526320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526320 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -164.340 Base-Backbone interact. energy: 0.714 local terms energy: -166.046046 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -435.463080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.463080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.463080 (E_RNA) where: Base-Base interactions energy: -306.715 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.849 local terms energy: -127.898421 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -403.306544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.306544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.306544 (E_RNA) where: Base-Base interactions energy: -260.112 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.738 local terms energy: -142.456008 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -27.058 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: 501 Temperature: 1.350000 Total energy: -398.334180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.334180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.334180 (E_RNA) where: Base-Base interactions energy: -273.480 where: short stacking energy: -107.323 Base-Backbone interact. energy: -1.007 local terms energy: -123.846928 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -16.849 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 28776236 moves confirmed later: 33107948 all moves confirmed: 61884184 percent of confirmed moves: 7.735523 current total energy: -569.842546 recalc. total energy: -569.842546 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 25001194 moves confirmed later: 28098037 all moves confirmed: 53099231 percent of confirmed moves: 6.637404 current total energy: -574.086733 recalc. total energy: -574.086733 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 36699487 moves confirmed later: 43372716 all moves confirmed: 80072203 percent of confirmed moves: 10.009025 current total energy: -537.853747 recalc. total energy: -537.853747 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26303621 moves confirmed later: 29796029 all moves confirmed: 56099650 percent of confirmed moves: 7.012456 current total energy: -539.214296 recalc. total energy: -539.214296 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24508324 moves confirmed later: 27504227 all moves confirmed: 52012551 percent of confirmed moves: 6.501569 current total energy: -507.634613 recalc. total energy: -507.634613 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 32768982 moves confirmed later: 38402251 all moves confirmed: 71171233 percent of confirmed moves: 8.896404 current total energy: -509.148722 recalc. total energy: -509.148722 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 28242793 moves confirmed later: 32378348 all moves confirmed: 60621141 percent of confirmed moves: 7.577643 current total energy: -469.630936 recalc. total energy: -469.630936 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 27444027 moves confirmed later: 31265433 all moves confirmed: 58709460 percent of confirmed moves: 7.338682 current total energy: -407.416035 recalc. total energy: -407.416035 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 41746152 moves confirmed later: 50158394 all moves confirmed: 91904546 percent of confirmed moves: 11.488068 current total energy: -275.738481 recalc. total energy: -275.738481 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 34554320 moves confirmed later: 40756908 all moves confirmed: 75311228 percent of confirmed moves: 9.413903 current total energy: -317.345934 recalc. total energy: -317.345934 out arg RESULTS//1/test-1630d013_01 Time of doing 8000000 iterations: 6277.328 seconds